5H-(1)Benzopyrano(2,3-b)pyridine-5-acetamide, 2-(4-((ethylmethylamino)carbonyl)-3-fluorophenyl)-alpha,alpha-dimethyl-N-1,3,4-thiadiazol-2-yl-, (5S)-

Base Information

Chemical Name:5H-(1)Benzopyrano(2,3-b)pyridine-5-acetamide, 2-(4-((ethylmethylamino)carbonyl)-3-fluorophenyl)-alpha,alpha-dimethyl-N-1,3,4-thiadiazol-2-yl-, (5S)-
CAS No.:1008116-73-1
Molecular Formula:C₂₈H₂₆FN₅O₃S
Molecular Weight:531.611
Hs Code.:
UNII:60BN6CDL0K
Pharos Ligand ID:QA7YKDGQFAWS
Metabolomics Workbench ID:155235
ChEMBL ID:CHEMBL4296682

5H-(1)Benzopyrano(2,3-b)pyridine-5-acetamide, 2-(4-((ethylmethylamino)carbonyl)-3-fluorophenyl)-alpha,alpha-dimethyl-N-1,3,4-thiadiazol-2-yl-, (5S)-

Synonyms:5-2-(4-((ethylmethylamino)carbonyl)-3-fluorophenyl)-alpha,alpha-dimethyl-N-1,3,4-thiadiazol-2-yl-5H-(1)benzopyrano(2,3-b)pyridin-5-acetamide;BMS 791826;BMS-791826;BMS791826

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Chemical Property of 5H-(1)Benzopyrano(2,3-b)pyridine-5-acetamide, 2-(4-((ethylmethylamino)carbonyl)-3-fluorophenyl)-alpha,alpha-dimethyl-N-1,3,4-thiadiazol-2-yl-, (5S)-

Chemical Property:

XLogP3:4.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:6
Exact Mass:531.17403904
Heavy Atom Count:38
Complexity:864

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CCN(C)C(=O)C1=C(C=C(C=C1)C2=NC3=C(C=C2)C(C4=CC=CC=C4O3)C(C)(C)C(=O)NC5=NN=CS5)F
Isomeric SMILES:CCN(C)C(=O)C1=C(C=C(C=C1)C2=NC3=C(C=C2)[C@H](C4=CC=CC=C4O3)C(C)(C)C(=O)NC5=NN=CS5)F
Recent ClinicalTrials:A Study of Pharmacokinetics (PK) and Pharmacodynamics (PD) in Relation to Prednisolone in Healthy Males

Technology Process of 5H-(1)Benzopyrano(2,3-b)pyridine-5-acetamide, 2-(4-((ethylmethylamino)carbonyl)-3-fluorophenyl)-alpha,alpha-dimethyl-N-1,3,4-thiadiazol-2-yl-, (5S)-

There total 11 articles about 5H-(1)Benzopyrano(2,3-b)pyridine-5-acetamide, 2-(4-((ethylmethylamino)carbonyl)-3-fluorophenyl)-alpha,alpha-dimethyl-N-1,3,4-thiadiazol-2-yl-, (5S)- 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:

: (S)-2-(2-chloro-5H-chromeno [2,3-b]pyridine-5-yl)-2-methylpropanoic acid

: 1008116-73-1
(5S)-2-[4-(ethylmethylaminocarbonyl)-3-fluorophenyl]-α,α-dimethyl-N-(1,3,4-thiadiazol-2-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-acetamide

Guidance literature:: Multi-step reaction with 3 steps

1: palladium diacetate; tricyclohexylphosphine tetrafluoroborate; potassium carbonate; tetrabutylammomium bromide / water; 2-methyltetrahydrofuran / 10 h / 90 °C / Inert atmosphere

2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / 2-methyltetrahydrofuran / 3 h / 23 °C / Inert atmosphere

3: 2-methyltetrahydrofuran / 16 h / 60 °C / Inert atmosphere

With tetrabutylammomium bromide; palladium diacetate; potassium carbonate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; tricyclohexylphosphine tetrafluoroborate; In 2-methyltetrahydrofuran; water; 1: |Suzuki-Miyaura Coupling;
DOI:10.1021/acs.oprd.6b00035

Reference yield:

: 112704-79-7
2-fluoro-4-bromobenzoic acid

: 1008116-73-1
(5S)-2-[4-(ethylmethylaminocarbonyl)-3-fluorophenyl]-α,α-dimethyl-N-(1,3,4-thiadiazol-2-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-acetamide

Guidance literature:: Multi-step reaction with 6 steps

1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine / acetonitrile / 1.5 h / 62 °C

2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 2-methyltetrahydrofuran / Heating

3: sodium periodate; hydrogenchloride / water; 2-methyltetrahydrofuran / 6.5 - 20 °C

4: palladium diacetate; tricyclohexylphosphine tetrafluoroborate; potassium carbonate; tetrabutylammomium bromide / water; 2-methyltetrahydrofuran / 10 h / 90 °C / Inert atmosphere

5: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / 2-methyltetrahydrofuran / 3 h / 23 °C / Inert atmosphere

6: 2-methyltetrahydrofuran / 16 h / 60 °C / Inert atmosphere

With hydrogenchloride; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium periodate; tetrabutylammomium bromide; potassium acetate; palladium diacetate; potassium carbonate; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; tricyclohexylphosphine tetrafluoroborate; In 2-methyltetrahydrofuran; water; acetonitrile; 4: |Suzuki-Miyaura Coupling;
DOI:10.1021/acs.oprd.6b00035

Reference yield:

: 2-[(5S)-2-{4-[ethyl(methyl)carbamoyl]-3-fluorophenyl}-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid

: 1008116-73-1
(5S)-2-[4-(ethylmethylaminocarbonyl)-3-fluorophenyl]-α,α-dimethyl-N-(1,3,4-thiadiazol-2-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-acetamide

Guidance literature:: Multi-step reaction with 2 steps

1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / 2-methyltetrahydrofuran / 3 h / 23 °C / Inert atmosphere

2: 2-methyltetrahydrofuran / 16 h / 60 °C / Inert atmosphere

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In 2-methyltetrahydrofuran;
DOI:10.1021/acs.oprd.6b00035