4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Base Information

Chemical Name:4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CAS No.:1332331-14-2
Molecular Formula:C₂₆H₂₆N₄O₃
Molecular Weight:442.517
Hs Code.:
DSSTox Substance ID:DTXSID201103120
Pharos Ligand ID:6XP48PPHBL9Z
ChEMBL ID:CHEMBL3646803

Synonyms:1332331-14-2;CHEMBL3646803;SCHEMBL12425215;SEQBBDLZUXJXRX-KRWDZBQOSA-N;BDBM128358;DTXSID201103120;US8802864, 7;4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one;4-[4-(5-Benzofuranyl)phenyl]-5-[[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl]-2,4-dihydro-2-methyl-3H-1,2,4-triazol-3-one

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Chemical Property of 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Chemical Property:

XLogP3:3.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:442.20049070
Heavy Atom Count:33
Complexity:803

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CN1C(=O)N(C(=N1)CC2CCN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC6=C(C=C5)OC=C6
Isomeric SMILES:CN1C(=O)N(C(=N1)C[C@@H]2CCN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC6=C(C=C5)OC=C6

Technology Process of 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

There total 8 articles about 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one 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: 42.0%

: 1332331-08-4
GSK 2194069

: 74-88-4
methyl iodide

: 1332331-14-2
4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Guidance literature:: With potassium carbonate; In tert-butyl methyl ether; DMF (N,N-dimethylformamide)q; at 80 ℃; for 16h;

Reference yield:

: 2493-02-9
4-bromophenyl isocyanate

: 1332331-14-2
4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Guidance literature:: Multi-step reaction with 4 steps

1: dichloromethane / 27 h / 0 - 20 °C / Inert atmosphere

2: potassium carbonate / water / 18 h / 70 - 130 °C

3: potassium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂ / 1,4-dioxane; water / 3 h / 100 °C

4: potassium carbonate / tert-butyl methyl ether; DMF (N,N-dimethylformamide)q / 16 h / 80 °C

With potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; In 1,4-dioxane; dichloromethane; tert-butyl methyl ether; DMF (N,N-dimethylformamide)q; water;

Reference yield:

: 204688-61-9
2‐[(3S)‐1‐[(tert‐butoxy)carbonyl]pyrrolidin‐3‐yl]acetic acid

: 1332331-14-2
4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Guidance literature:: Multi-step reaction with 7 steps

1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dmap / diethyl ether / 40 h / 20 °C / Inert atmosphere

2.1: hydrogenchloride / 1,4-dioxane / 1 h / 20 °C

2.2: 0.08 h / 20 °C

2.3: 1 h / 0 - 20 °C

3.1: hydrazine hydrate / ethanol / 15 h / 80 °C

4.1: dichloromethane / 27 h / 0 - 20 °C / Inert atmosphere

5.1: potassium carbonate / water / 18 h / 70 - 130 °C

6.1: potassium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂ / 1,4-dioxane; water / 3 h / 100 °C

7.1: potassium carbonate / tert-butyl methyl ether; DMF (N,N-dimethylformamide)q / 16 h / 80 °C

With hydrogenchloride; potassium carbonate; hydrazine hydrate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; In 1,4-dioxane; diethyl ether; ethanol; dichloromethane; tert-butyl methyl ether; DMF (N,N-dimethylformamide)q; water;