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]-3,4-dihydro-2H-chromene-4-carboxamide

C33H38N6O5 — CID 176734039

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]-3,4-dihydro-2H-chromene-4-carboxamide

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]-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 176734039) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 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]-3,4-dihydro-2H-chromene-4-carboxamide.

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]-3,4-dihydro-2H-chromene-4-carboxamide
• PubChem CID: 176734039
• Molecular Formula: C33H38N6O5
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• 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]-3,4-dihydro-2H-chromene-4-carboxamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)C2CCOc3ccccc32)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
• InChI: InChI=1S/C33H38N6O5/c1-2-37-31-27(29(36-39(31)20-9-12-43-13-10-20)33(42)38-21(17-34)15-19-16-24(19)38)26(18-7-8-18)28(32(37)41)35-30(40)23-11-14-44-25-6-4-3-5-22(23)25/h3-6,18-21,23-24,26,28H,2,7-16H2,1H3,(H,35,40)/t19-,21-,23?,24+,26-,28-/m0/s1
• InChIKey: FZDLVPVBGJIVGW-LWDPSIAOSA-N
• XLogP: 3.27
• TPSA: 129.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	3.27
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]-3,4-dihydro-2H-chromene-4-carboxamide?

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]-3,4-dihydro-2H-chromene-4-carboxamide (CID 176734039) 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]-3,4-dihydro-2H-chromene-4-carboxamide.

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]-3,4-dihydro-2H-chromene-4-carboxamide?

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]-3,4-dihydro-2H-chromene-4-carboxamide is CCN1C(=O)[C@@H](NC(=O)C2CCOc3ccccc32)[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]-3,4-dihydro-2H-chromene-4-carboxamide?

The InChIKey is FZDLVPVBGJIVGW-LWDPSIAOSA-N. The full InChI is InChI=1S/C33H38N6O5/c1-2-37-31-27(29(36-39(31)20-9-12-43-13-10-20)33(42)38-21(17-34)15-19-16-24(19)38)26(18-7-8-18)28(32(37)41)35-30(40)23-11-14-44-25-6-4-3-5-22(23)25/h3-6,18-21,23-24,26,28H,2,7-16H2,1H3,(H,35,40)/t19-,21-,23?,24+,26-,28-/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]-3,4-dihydro-2H-chromene-4-carboxamide?

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]-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 3.27, 6 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]-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 176734039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).