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]-1-phenylcyclopropane-1-carboxamide

C33H38N6O4 — CID 176733892

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]-1-phenylcyclopropane-1-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)C2(c3ccccc3)CC2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
InChIInChI=1S/C33H38N6O4/c1-2-37-29-26(25(19-8-9-19)27(30(37)40)35-32(42)33(12-13-33)21-6-4-3-5-7-21)28(36-39(29)22-10-14-43-15-11-22)31(41)38-23(18-34)16-20-17-24(20)38/h3-7,19-20,22-25,27H,2,8-17H2,1H3,(H,35,42)/t20-,23-,24+,25-,27-/m0/s1
InChIKeyKIHUAMLTZMNPJE-GHVDBIBNSA-N
MW582.71 g/mol
LogP3.44
Rot. Bonds7

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]-1-phenylcyclopropane-1-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]-1-phenylcyclopropane-1-carboxamide (PubChem CID 176733892) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 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]-1-phenylcyclopropane-1-carboxamide.

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]-1-phenylcyclopropane-1-carboxamide
PubChem CID176733892
Molecular FormulaC33H38N6O4
Molecular Weight582.71 g/mol
Exact Mass582.30
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]-1-phenylcyclopropane-1-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)C2(c3ccccc3)CC2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
InChIInChI=1S/C33H38N6O4/c1-2-37-29-26(25(19-8-9-19)27(30(37)40)35-32(42)33(12-13-33)21-6-4-3-5-7-21)28(36-39(29)22-10-14-43-15-11-22)31(41)38-23(18-34)16-20-17-24(20)38/h3-7,19-20,22-25,27H,2,8-17H2,1H3,(H,35,42)/t20-,23-,24+,25-,27-/m0/s1
InChIKeyKIHUAMLTZMNPJE-GHVDBIBNSA-N
XLogP3.44
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 53.44
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]-1-phenylcyclopropane-1-carboxamide 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]-1-phenylcyclopropane-1-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]-1-phenylcyclopropane-1-carboxamide (CID 176733892) 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]-1-phenylcyclopropane-1-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]-1-phenylcyclopropane-1-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]-1-phenylcyclopropane-1-carboxamide is CCN1C(=O)[C@@H](NC(=O)C2(c3ccccc3)CC2)[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]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is KIHUAMLTZMNPJE-GHVDBIBNSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-2-37-29-26(25(19-8-9-19)27(30(37)40)35-32(42)33(12-13-33)21-6-4-3-5-7-21)28(36-39(29)22-10-14-43-15-11-22)31(41)38-23(18-34)16-20-17-24(20)38/h3-7,19-20,22-25,27H,2,8-17H2,1H3,(H,35,42)/t20-,23-,24+,25-,27-/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]-1-phenylcyclopropane-1-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]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 3.44, 7 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]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 176733892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).