5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide

C29H30ClN5OS — CID 168885798

IUPAC5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILESCC(C)Cc1nc2cnc(-c3ccccc3CC#N)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C29H30ClN5OS/c1-18(2)14-28-34-24-17-32-23(22-9-4-3-6-19(22)12-13-31)16-25(24)35(28)21-8-5-7-20(15-21)33-29(36)26-10-11-27(30)37-26/h3-4,6,9-11,16-18,20-21H,5,7-8,12,14-15H2,1-2H3,(H,33,36)/t20-,21+/m0/s1
InChIKeyIVHPXBRQKAXWMT-LEWJYISDSA-N
MW532.11 g/mol
LogP6.99
Rot. Bonds7

About 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide

5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (PubChem CID 168885798) has the molecular formula C29H30ClN5OS and a molecular weight of 532.11 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
PubChem CID168885798
Molecular FormulaC29H30ClN5OS
Molecular Weight532.11 g/mol
Exact Mass531.19
IUPAC Name5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILESCC(C)Cc1nc2cnc(-c3ccccc3CC#N)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C29H30ClN5OS/c1-18(2)14-28-34-24-17-32-23(22-9-4-3-6-19(22)12-13-31)16-25(24)35(28)21-8-5-7-20(15-21)33-29(36)26-10-11-27(30)37-26/h3-4,6,9-11,16-18,20-21H,5,7-8,12,14-15H2,1-2H3,(H,33,36)/t20-,21+/m0/s1
InChIKeyIVHPXBRQKAXWMT-LEWJYISDSA-N
XLogP6.99
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.11
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (CID 168885798) is 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is CC(C)Cc1nc2cnc(-c3ccccc3CC#N)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The InChIKey is IVHPXBRQKAXWMT-LEWJYISDSA-N. The full InChI is InChI=1S/C29H30ClN5OS/c1-18(2)14-28-34-24-17-32-23(22-9-4-3-6-19(22)12-13-31)16-25(24)35(28)21-8-5-7-20(15-21)33-29(36)26-10-11-27(30)37-26/h3-4,6,9-11,16-18,20-21H,5,7-8,12,14-15H2,1-2H3,(H,33,36)/t20-,21+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 532.11 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,3R)-3-[6-[2-(cyanomethyl)phenyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 168885798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).