2,6-dichloro-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

C30H32Cl2N6O4 — CID 176733940

IUPAC2,6-dichloro-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
SMILESCCN1C(=O)[C@@H](NC(=O)c2c(Cl)cccc2Cl)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
InChIInChI=1S/C30H32Cl2N6O4/c1-2-36-28-24(22(15-6-7-15)25(29(36)40)34-27(39)23-19(31)4-3-5-20(23)32)26(35-38(28)17-8-10-42-11-9-17)30(41)37-18(14-33)12-16-13-21(16)37/h3-5,15-18,21-22,25H,2,6-13H2,1H3,(H,34,39)/t16-,18-,21+,22-,25-/m0/s1
InChIKeyOPFRFGJIUCHCDM-GBHKDPRZSA-N
MW611.53 g/mol
LogP4.33
Rot. Bonds6

About 2,6-dichloro-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

2,6-dichloro-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 176733940) has the molecular formula C30H32Cl2N6O4 and a molecular weight of 611.53 g/mol. Its IUPAC name is 2,6-dichloro-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 Name2,6-dichloro-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 CID176733940
Molecular FormulaC30H32Cl2N6O4
Molecular Weight611.53 g/mol
Exact Mass610.19
IUPAC Name2,6-dichloro-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
SMILESCCN1C(=O)[C@@H](NC(=O)c2c(Cl)cccc2Cl)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
InChIInChI=1S/C30H32Cl2N6O4/c1-2-36-28-24(22(15-6-7-15)25(29(36)40)34-27(39)23-19(31)4-3-5-20(23)32)26(35-38(28)17-8-10-42-11-9-17)30(41)37-18(14-33)12-16-13-21(16)37/h3-5,15-18,21-22,25H,2,6-13H2,1H3,(H,34,39)/t16-,18-,21+,22-,25-/m0/s1
InChIKeyOPFRFGJIUCHCDM-GBHKDPRZSA-N
XLogP4.33
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,6-dichloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-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 2,6-dichloro-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 176733940) is 2,6-dichloro-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 2,6-dichloro-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 2,6-dichloro-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)c2c(Cl)cccc2Cl)[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 2,6-dichloro-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 OPFRFGJIUCHCDM-GBHKDPRZSA-N. The full InChI is InChI=1S/C30H32Cl2N6O4/c1-2-36-28-24(22(15-6-7-15)25(29(36)40)34-27(39)23-19(31)4-3-5-20(23)32)26(35-38(28)17-8-10-42-11-9-17)30(41)37-18(14-33)12-16-13-21(16)37/h3-5,15-18,21-22,25H,2,6-13H2,1H3,(H,34,39)/t16-,18-,21+,22-,25-/m0/s1.
What are the key properties of 2,6-dichloro-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?
2,6-dichloro-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 611.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-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 176733940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).