5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C27H26ClF2N5O2 — CID 146172870

About 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146172870) has the molecular formula C27H26ClF2N5O2 and a molecular weight of 525.99 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 146172870
• Molecular Formula: C27H26ClF2N5O2
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.17
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3cccnc32)cc1
• InChI: InChI=1S/C27H26ClF2N5O2/c1-16-4-10-20(11-5-16)35-25-22(3-2-12-31-25)34(27(35)37)15-17-6-8-19(9-7-17)33-26(36)21-13-18(28)14-32-23(21)24(29)30/h2-5,10-14,17,19,24H,6-9,15H2,1H3,(H,33,36)
• InChIKey: QBQBCIDPKFQGSD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 146172870) is 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3cccnc32)cc1.

What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is QBQBCIDPKFQGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O2/c1-16-4-10-20(11-5-16)35-25-22(3-2-12-31-25)34(27(35)37)15-17-6-8-19(9-7-17)33-26(36)21-13-18(28)14-32-23(21)24(29)30/h2-5,10-14,17,19,24H,6-9,15H2,1H3,(H,33,36).

What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 525.99 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146172870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).