(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide

C28H34ClN7O — CID 86724538

About (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide

(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 86724538) has the molecular formula C28H34ClN7O and a molecular weight of 520.08 g/mol. Its IUPAC name is (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 86724538
• Molecular Formula: C28H34ClN7O
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.25
• IUPAC Name: (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide
• SMILES: CCN(C)C(=O)[C@@H]1CCCN1c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C28H34ClN7O/c1-4-34(3)27(37)24-6-5-11-35(24)28-33-23-13-22(14-30)32-25(20-12-21(29)16-31-15-20)26(23)36(28)17-19-9-7-18(2)8-10-19/h12-13,15-16,18-19,24H,4-11,17H2,1-3H3/t18?,19?,24-/m0/s1
• InChIKey: SCQKXHOHHARHES-MORLXBONSA-N
• XLogP: 5.29
• TPSA: 90.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide (CID 86724538) is (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide is CCN(C)C(=O)[C@@H]1CCCN1c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.

What is the InChIKey of (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide?

The InChIKey is SCQKXHOHHARHES-MORLXBONSA-N. The full InChI is InChI=1S/C28H34ClN7O/c1-4-34(3)27(37)24-6-5-11-35(24)28-33-23-13-22(14-30)32-25(20-12-21(29)16-31-15-20)26(23)36(28)17-19-9-7-18(2)8-10-19/h12-13,15-16,18-19,24H,4-11,17H2,1-3H3/t18?,19?,24-/m0/s1.

What are the key properties of (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide?

(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 520.08 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N-ethyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 86724538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).