N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C29H32F2N6O3S — CID 159748832

About N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 159748832) has the molecular formula C29H32F2N6O3S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 159748832
• Molecular Formula: C29H32F2N6O3S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.22
• IUPAC Name: N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: Cc1cc(Cc2cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1
• InChI: InChI=1S/C29H32F2N6O3S/c1-16-12-20(33-17(2)32-16)14-21-15-23(35-22-10-9-19(18-7-8-18)13-24(22)41(3,38)39)26-28(34-21)37(29(36-26)27(30)31)25-6-4-5-11-40-25/h9-10,12-13,15,18,25,27H,4-8,11,14H2,1-3H3,(H,34,35)
• InChIKey: RIYGZPZZQZDDNC-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 159748832) is N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1cc(Cc2cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1.

What is the InChIKey of N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is RIYGZPZZQZDDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3S/c1-16-12-20(33-17(2)32-16)14-21-15-23(35-22-10-9-19(18-7-8-18)13-24(22)41(3,38)39)26-28(34-21)37(29(36-26)27(30)31)25-6-4-5-11-40-25/h9-10,12-13,15,18,25,27H,4-8,11,14H2,1-3H3,(H,34,35).

What are the key properties of N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 582.68 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 159748832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).