2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile

C27H34ClN5O2 — CID 71558852

IUPAC2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile
SMILESN#Cc1ccc(N2N=C(N3C[C@@H]4C(CC(=O)N5CCC(O)CC5)[C@@H]4C3)CC2C2CCCC2)cc1Cl
InChIInChI=1S/C27H34ClN5O2/c28-24-11-19(6-5-18(24)14-29)33-25(17-3-1-2-4-17)13-26(30-33)32-15-22-21(23(22)16-32)12-27(35)31-9-7-20(34)8-10-31/h5-6,11,17,20-23,25,34H,1-4,7-10,12-13,15-16H2/t21?,22-,23+,25?
InChIKeyCTKFDIWTVDJUSM-WBZLANCRSA-N
MW496.06 g/mol
LogP3.85
Rot. Bonds4

About 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile

2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile (PubChem CID 71558852) has the molecular formula C27H34ClN5O2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile
PubChem CID71558852
Molecular FormulaC27H34ClN5O2
Molecular Weight496.06 g/mol
Exact Mass495.24
IUPAC Name2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile
SMILESN#Cc1ccc(N2N=C(N3C[C@@H]4C(CC(=O)N5CCC(O)CC5)[C@@H]4C3)CC2C2CCCC2)cc1Cl
InChIInChI=1S/C27H34ClN5O2/c28-24-11-19(6-5-18(24)14-29)33-25(17-3-1-2-4-17)13-26(30-33)32-15-22-21(23(22)16-32)12-27(35)31-9-7-20(34)8-10-31/h5-6,11,17,20-23,25,34H,1-4,7-10,12-13,15-16H2/t21?,22-,23+,25?
InChIKeyCTKFDIWTVDJUSM-WBZLANCRSA-N
XLogP3.85
TPSA83.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile (CID 71558852) is 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile is N#Cc1ccc(N2N=C(N3C[C@@H]4C(CC(=O)N5CCC(O)CC5)[C@@H]4C3)CC2C2CCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?
The InChIKey is CTKFDIWTVDJUSM-WBZLANCRSA-N. The full InChI is InChI=1S/C27H34ClN5O2/c28-24-11-19(6-5-18(24)14-29)33-25(17-3-1-2-4-17)13-26(30-33)32-15-22-21(23(22)16-32)12-27(35)31-9-7-20(34)8-10-31/h5-6,11,17,20-23,25,34H,1-4,7-10,12-13,15-16H2/t21?,22-,23+,25?.
What are the key properties of 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?
2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile has a molecular weight of 496.06 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-cyclopentyl-5-[(1S,5R)-6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile is sourced from PubChem (CID 71558852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).