N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C34H34F4N6O5 — CID 176733839

About N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176733839) has the molecular formula C34H34F4N6O5 and a molecular weight of 682.68 g/mol. Its IUPAC name is N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176733839
• Molecular Formula: C34H34F4N6O5
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.25
• IUPAC Name: N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N3CC[C@H](OC)[C@H]3C#N)nn(C3CCOCC3)c21
• InChI: InChI=1S/C34H34F4N6O5/c1-3-42-31-27(29(41-44(31)23-12-15-49-16-13-23)33(47)43-14-11-25(48-2)24(43)18-39)26(19-7-9-22(35)10-8-19)28(32(42)46)40-30(45)20-5-4-6-21(17-20)34(36,37)38/h4-10,17,23-26,28H,3,11-16H2,1-2H3,(H,40,45)/t24-,25+,26+,28+/m1/s1
• InChIKey: ZBIRQADXEZADRC-KAHNYGAISA-N
• XLogP: 4.44
• TPSA: 129.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176733839) is N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N3CC[C@H](OC)[C@H]3C#N)nn(C3CCOCC3)c21.

What is the InChIKey of N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is ZBIRQADXEZADRC-KAHNYGAISA-N. The full InChI is InChI=1S/C34H34F4N6O5/c1-3-42-31-27(29(41-44(31)23-12-15-49-16-13-23)33(47)43-14-11-25(48-2)24(43)18-39)26(19-7-9-22(35)10-8-19)28(32(42)46)40-30(45)20-5-4-6-21(17-20)34(36,37)38/h4-10,17,23-26,28H,3,11-16H2,1-2H3,(H,40,45)/t24-,25+,26+,28+/m1/s1.

What are the key properties of N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 682.68 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176733839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).