3-cyano-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]benzamide

C31H33N7O4 — CID 176734117

About 3-cyano-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]benzamide

3-cyano-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]benzamide (PubChem CID 176734117) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is 3-cyano-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]benzamide.

Molecular Properties

• Compound Name: 3-cyano-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]benzamide
• PubChem CID: 176734117
• Molecular Formula: C31H33N7O4
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.26
• IUPAC Name: 3-cyano-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]benzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C#N)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/C31H33N7O4/c1-2-36-29-25(24(18-6-7-18)26(30(36)40)34-28(39)19-5-3-4-17(12-19)15-32)27(35-38(29)21-8-10-42-11-9-21)31(41)37-22(16-33)13-20-14-23(20)37/h3-5,12,18,20-24,26H,2,6-11,13-14H2,1H3,(H,34,39)/t20-,22-,23+,24-,26-/m0/s1
• InChIKey: KYXPWLRYKXDBGA-UDODTCMPSA-N
• XLogP: 2.89
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyano-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]benzamide?

The IUPAC name of 3-cyano-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]benzamide (CID 176734117) is 3-cyano-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]benzamide.

What is the SMILES notation for 3-cyano-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]benzamide?

The canonical SMILES for 3-cyano-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]benzamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C#N)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 3-cyano-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]benzamide?

The InChIKey is KYXPWLRYKXDBGA-UDODTCMPSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-2-36-29-25(24(18-6-7-18)26(30(36)40)34-28(39)19-5-3-4-17(12-19)15-32)27(35-38(29)21-8-10-42-11-9-21)31(41)37-22(16-33)13-20-14-23(20)37/h3-5,12,18,20-24,26H,2,6-11,13-14H2,1H3,(H,34,39)/t20-,22-,23+,24-,26-/m0/s1.

What are the key properties of 3-cyano-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]benzamide?

3-cyano-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]benzamide has a molecular weight of 567.65 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-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]benzamide is sourced from PubChem (CID 176734117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).