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]-3,3-dimethylbutanamide

C29H40N6O4 — CID 176733896

IUPACN-[(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]-3,3-dimethylbutanamide
SMILESCCN1C(=O)[C@@H](NC(=O)CC(C)(C)C)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
InChIInChI=1S/C29H40N6O4/c1-5-33-26-23(22(16-6-7-16)24(27(33)37)31-21(36)14-29(2,3)4)25(32-35(26)18-8-10-39-11-9-18)28(38)34-19(15-30)12-17-13-20(17)34/h16-20,22,24H,5-14H2,1-4H3,(H,31,36)/t17-,19-,20+,22-,24-/m0/s1
InChIKeyPNVCDSJYUBSBPW-SEZYBCMBSA-N
MW536.68 g/mol
LogP3.14
Rot. Bonds6

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]-3,3-dimethylbutanamide

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]-3,3-dimethylbutanamide (PubChem CID 176733896) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 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]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(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]-3,3-dimethylbutanamide
PubChem CID176733896
Molecular FormulaC29H40N6O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC NameN-[(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]-3,3-dimethylbutanamide
SMILESCCN1C(=O)[C@@H](NC(=O)CC(C)(C)C)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
InChIInChI=1S/C29H40N6O4/c1-5-33-26-23(22(16-6-7-16)24(27(33)37)31-21(36)14-29(2,3)4)25(32-35(26)18-8-10-39-11-9-18)28(38)34-19(15-30)12-17-13-20(17)34/h16-20,22,24H,5-14H2,1-4H3,(H,31,36)/t17-,19-,20+,22-,24-/m0/s1
InChIKeyPNVCDSJYUBSBPW-SEZYBCMBSA-N
XLogP3.14
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]-3,3-dimethylbutanamide with MolForge

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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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide (CID 176733896) 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]-3,3-dimethylbutanamide.
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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide is CCN1C(=O)[C@@H](NC(=O)CC(C)(C)C)[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]-3,3-dimethylbutanamide?
The InChIKey is PNVCDSJYUBSBPW-SEZYBCMBSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-5-33-26-23(22(16-6-7-16)24(27(33)37)31-21(36)14-29(2,3)4)25(32-35(26)18-8-10-39-11-9-18)28(38)34-19(15-30)12-17-13-20(17)34/h16-20,22,24H,5-14H2,1-4H3,(H,31,36)/t17-,19-,20+,22-,24-/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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide has a molecular weight of 536.68 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 176733896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).