5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C24H25ClF2N6O3S — CID 134456145

About 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456145) has the molecular formula C24H25ClF2N6O3S and a molecular weight of 551.02 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134456145
• Molecular Formula: C24H25ClF2N6O3S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.14
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: Cc1cnc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1C
• InChI: InChI=1S/C24H25ClF2N6O3S/c1-13-12-28-22(32(13)2)14-7-8-15(17(10-14)37(3,34)35)29-16-11-18(25)30-23-20(16)31-24(21(26)27)33(23)19-6-4-5-9-36-19/h7-8,10-12,19,21H,4-6,9H2,1-3H3,(H,29,30)
• InChIKey: DMABQTRTDZISJK-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456145) is 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1cnc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1C.

What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is DMABQTRTDZISJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N6O3S/c1-13-12-28-22(32(13)2)14-7-8-15(17(10-14)37(3,34)35)29-16-11-18(25)30-23-20(16)31-24(21(26)27)33(23)19-6-4-5-9-36-19/h7-8,10-12,19,21H,4-6,9H2,1-3H3,(H,29,30).

What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 551.02 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).