(2S,2'S)-[[(2R, 5R)-1-[3,5-difluoro-4-(4-(4- fluorophenyl)-1-piperidinyl)phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl 1H-benzimidzol e-2,5-diyl)]bis(1-pyrrolidinecarboxylic acid, 1,1'-bis(1,1'-dimethylethyl)ester

Base Information

• Chemical Name: (2S,2'S)-[[(2R, 5R)-1-[3,5-difluoro-4-(4-(4- fluorophenyl)-1-piperidinyl)phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl 1H-benzimidzol e-2,5-diyl)]bis(1-pyrrolidinecarboxylic acid, 1,1'-bis(1,1'-dimethylethyl)ester
• CAS No.: 1890114-11-0
• Molecular Formula: C₅₃H₅₉F₅N₈O₄
• Molecular Weight: 967.095

Synonyms:

Chemical Property of (2S,2'S)-[[(2R, 5R)-1-[3,5-difluoro-4-(4-(4- fluorophenyl)-1-piperidinyl)phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl 1H-benzimidzol e-2,5-diyl)]bis(1-pyrrolidinecarboxylic acid, 1,1'-bis(1,1'-dimethylethyl)ester

Chemical Property:

• PKA: 9.76±0.10(Predicted)
• Density: 1.334±0.06 g/cm3(Predicted)

Purity/Quality:

99% ^*data from raw suppliers

(2S,2''S)-[[(2R,5R)-1-[3,5-Difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis(6-fluoro-1H-benzimidazole-5,2-diyl)]bis-1-pyrrolidinecarboxylicAcid1,1''-Bis(1,1-dimethylethyl)Ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Uses: (2S,2''S)-[[(2R,5R)-1-[3,5-Difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis(6-fluoro-1H-benzimidazole-5,2-diyl)]bis-1-pyrrolidinecarboxylic Acid 1,1''-Bis(1,1-dimethylethyl) Ester is an antiviral agent and Pibrentasvir (1353900-92-1) intermediate.

Technology Process of (2S,2'S)-[[(2R, 5R)-1-[3,5-difluoro-4-(4-(4- fluorophenyl)-1-piperidinyl)phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl 1H-benzimidzol e-2,5-diyl)]bis(1-pyrrolidinecarboxylic acid, 1,1'-bis(1,1'-dimethylethyl)ester

There total 17 articles about (2S,2'S)-[[(2R, 5R)-1-[3,5-difluoro-4-(4-(4- fluorophenyl)-1-piperidinyl)phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl 1H-benzimidzol e-2,5-diyl)]bis(1-pyrrolidinecarboxylic acid, 1,1'-bis(1,1'-dimethylethyl)ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4-chloro-2-fluoro-5-nitro-benzoic acid (35112-05-1) → (2S,2'S)-di-tert-butyl 2,2'-(6,6'-((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)phenyl)pyrrolidine-2,5-diyl)bis(5-fluoro-1H-benzo[d]imidazole-6,2-diyl))bis(pyrrolidine-1-carboxylate) (1890114-11-0)

Guidance literature:

Multi-step reaction with 10 steps

1.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 20 °C

2.1: zinc dibromide / tetrahydrofuran; diethyl ether / 0.75 h / -78 - 20 °C

2.2: 16 h / -78 - 20 °C

3.1: pyridinium hydrobromide perbromide / tetrahydrofuran / 0.5 h / 20 °C

4.1: tert-butyl alcohol; diethylamine; zinc(II) chloride / benzene / 120 h / 20 °C / Inert atmosphere

5.1: (R)-α,α-diphenylprolinol; Trimethyl borate; borane Ν,Ν-diethylaniline complex / tetrahydrofuran / 0 - 20 °C

6.1: triethylamine / dichloromethane / 1.5 h / 0 °C

7.1: N-ethyl-N,N-diisopropylamine / acetonitrile / 36 h / 75 °C

8.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / 1,4-dioxane / 1.5 h / 100 °C / Inert atmosphere; Sealed tube

9.1: platinum(IV) oxide; hydrogen / tetrahydrofuran; ethanol / 1.5 h / 760.05 Torr

10.1: acetic acid / toluene / 3 h / 70 °C

With platinum(IV) oxide; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; oxalyl dichloride; pyridinium hydrobromide perbromide; borane Ν,Ν-diethylaniline complex; Trimethyl borate; hydrogen; (R)-α,α-diphenylprolinol; acetic acid; diethylamine; triethylamine; N-ethyl-N,N-diisopropylamine; N,N-dimethyl-formamide; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; zinc(II) chloride; zinc dibromide; tert-butyl alcohol; In tetrahydrofuran; 1,4-dioxane; diethyl ether; ethanol; dichloromethane; toluene; acetonitrile; benzene; 8.1: |Buchwald-Hartwig Coupling;

DOI:10.1021/acs.jmedchem.8b00082

Reference yield:

C53H63F5N8O6 → (2S,2'S)-di-tert-butyl 2,2'-(6,6'-((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)phenyl)pyrrolidine-2,5-diyl)bis(5-fluoro-1H-benzo[d]imidazole-6,2-diyl))bis(pyrrolidine-1-carboxylate) (1890114-11-0)

Guidance literature:

With acetic acid; In toluene; at 70 ℃; for 3h;

DOI:10.1021/acs.jmedchem.8b00082

Reference yield:

4-chloro-2-fluoro-5-nitro-benzoyl chloride (947311-91-3) → (2S,2'S)-di-tert-butyl 2,2'-(6,6'-((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)phenyl)pyrrolidine-2,5-diyl)bis(5-fluoro-1H-benzo[d]imidazole-6,2-diyl))bis(pyrrolidine-1-carboxylate) (1890114-11-0)

Guidance literature:

Multi-step reaction with 8 steps

1.1: zinc dibromide / tetrahydrofuran; diethyl ether / 0.75 h / -78 - 20 °C

1.2: 16 h / -78 - 20 °C

2.1: tert-butyl alcohol; diethylamine; zinc(II) chloride / benzene / 120 h / 20 °C / Inert atmosphere

3.1: (R)-α,α-diphenylprolinol; Trimethyl borate; borane Ν,Ν-diethylaniline complex / tetrahydrofuran / 0 - 20 °C

4.1: triethylamine / dichloromethane / 1.5 h / 0 °C

5.1: N-ethyl-N,N-diisopropylamine / acetonitrile / 36 h / 75 °C

6.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / 1,4-dioxane / 1.5 h / 100 °C / Inert atmosphere; Sealed tube

7.1: platinum(IV) oxide; hydrogen / tetrahydrofuran; ethanol / 1.5 h / 760.05 Torr

8.1: acetic acid / toluene / 3 h / 70 °C

With platinum(IV) oxide; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; borane Ν,Ν-diethylaniline complex; Trimethyl borate; hydrogen; (R)-α,α-diphenylprolinol; acetic acid; diethylamine; triethylamine; N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; zinc(II) chloride; zinc dibromide; tert-butyl alcohol; In tetrahydrofuran; 1,4-dioxane; diethyl ether; ethanol; dichloromethane; toluene; acetonitrile; benzene; 6.1: |Buchwald-Hartwig Coupling;

DOI:10.1021/acs.jmedchem.8b00082

upstream raw materials:

4-chloro-2-fluoro-5-nitro-benzoyl chloride

C₁₃H₁₄F₂N₂O₄

4-chloro-2-fluoro-5-nitro-benzoic acid

4,4-ethylenedioxy-piperidine

Downstream raw materials:

(S)-6,6'-((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)phenyl)pyrrolidine-2,5-diyl)bis(5-fluoro-2-((S)pyrrolidin-2-yl)-1hbenzo[d]imidazole)

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