N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide

C34H39N7O5 — CID 176733965

About N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide

N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 176733965) has the molecular formula C34H39N7O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 176733965
• Molecular Formula: C34H39N7O5
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.30
• IUPAC Name: N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(N3CCCC3=O)c2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
• InChI: InChI=1S/C34H39N7O5/c1-2-38-32-28(30(37-41(32)22-10-13-46-14-11-22)34(45)40-24(18-35)16-21-17-25(21)40)27(19-8-9-19)29(33(38)44)36-31(43)20-5-3-6-23(15-20)39-12-4-7-26(39)42/h3,5-6,15,19,21-22,24-25,27,29H,2,4,7-14,16-17H2,1H3,(H,36,43)/t21-,24-,25+,27-,29-/m0/s1
• InChIKey: OBVZIBRSRIWCPW-PQGUPMRESA-N
• XLogP: 3.15
• TPSA: 140.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide (CID 176733965) is N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(N3CCCC3=O)c2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21.

What is the InChIKey of N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is OBVZIBRSRIWCPW-PQGUPMRESA-N. The full InChI is InChI=1S/C34H39N7O5/c1-2-38-32-28(30(37-41(32)22-10-13-46-14-11-22)34(45)40-24(18-35)16-21-17-25(21)40)27(19-8-9-19)29(33(38)44)36-31(43)20-5-3-6-23(15-20)39-12-4-7-26(39)42/h3,5-6,15,19,21-22,24-25,27,29H,2,4,7-14,16-17H2,1H3,(H,36,43)/t21-,24-,25+,27-,29-/m0/s1.

What are the key properties of N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide?

N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 625.73 g/mol, XLogP of 3.15, 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-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 176733965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).