4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

C27H25ClF2N6 — CID 90236449

About 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 90236449) has the molecular formula C27H25ClF2N6 and a molecular weight of 506.99 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
• PubChem CID: 90236449
• Molecular Formula: C27H25ClF2N6
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
• SMILES: CC1CCC(Cn2c([C@@](C)(F)c3ncccc3F)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C27H25ClF2N6/c1-16-5-7-17(8-6-16)15-36-24-22(35-26(36)27(2,30)25-21(29)4-3-9-33-25)11-20(12-31)34-23(24)18-10-19(28)14-32-13-18/h3-4,9-11,13-14,16-17H,5-8,15H2,1-2H3/t16?,17?,27-/m0/s1
• InChIKey: YWYSWJXGEMEGCK-ZVIMNXSKSA-N
• XLogP: 6.61
• TPSA: 80.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

The IUPAC name of 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (CID 90236449) is 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

The canonical SMILES for 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is CC1CCC(Cn2c([C@@](C)(F)c3ncccc3F)nc3cc(C#N)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

The InChIKey is YWYSWJXGEMEGCK-ZVIMNXSKSA-N. The full InChI is InChI=1S/C27H25ClF2N6/c1-16-5-7-17(8-6-16)15-36-24-22(35-26(36)27(2,30)25-21(29)4-3-9-33-25)11-20(12-31)34-23(24)18-10-19(28)14-32-13-18/h3-4,9-11,13-14,16-17H,5-8,15H2,1-2H3/t16?,17?,27-/m0/s1.

What are the key properties of 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 506.99 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-3-pyridinyl)-2-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 90236449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).