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

C25H25ClF2N6O3S — CID 160821737

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

N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 160821737) has the molecular formula C25H25ClF2N6O3S and a molecular weight of 563.03 g/mol. Its IUPAC name is N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 160821737
• Molecular Formula: C25H25ClF2N6O3S
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: Cc1ccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nn1
• InChI: InChI=1S/C25H25ClF2N6O3S/c1-14-6-8-16(33-32-14)12-17-13-19(30-18-9-7-15(26)11-20(18)38(2,35)36)22-24(29-17)34(25(31-22)23(27)28)21-5-3-4-10-37-21/h6-9,11,13,21,23H,3-5,10,12H2,1-2H3,(H,29,30)
• InChIKey: FFLLIJPHSZTZAS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 160821737) is N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

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

The canonical SMILES for N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1ccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nn1.

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

The InChIKey is FFLLIJPHSZTZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6O3S/c1-14-6-8-16(33-32-14)12-17-13-19(30-18-9-7-15(26)11-20(18)38(2,35)36)22-24(29-17)34(25(31-22)23(27)28)21-5-3-4-10-37-21/h6-9,11,13,21,23H,3-5,10,12H2,1-2H3,(H,29,30).

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

N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 563.03 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 160821737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).