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

C25H29ClF2N4O4S — CID 134455862

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

5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyloxolan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455862) has the molecular formula C25H29ClF2N4O4S and a molecular weight of 555.05 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyloxolan-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-(5,5-dimethyloxolan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134455862
• Molecular Formula: C25H29ClF2N4O4S
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.16
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyloxolan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: CC1(C)CCC(c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)O1
• InChI: InChI=1S/C25H29ClF2N4O4S/c1-25(2)10-9-17(36-25)14-7-8-15(18(12-14)37(3,33)34)29-16-13-19(26)30-23-21(16)31-24(22(27)28)32(23)20-6-4-5-11-35-20/h7-8,12-13,17,20,22H,4-6,9-11H2,1-3H3,(H,29,30)
• InChIKey: PZXPYQYCMROKBL-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(5,5-dimethyloxolan-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-(5,5-dimethyloxolan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455862) is 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyloxolan-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-(5,5-dimethyloxolan-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-(5,5-dimethyloxolan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CC1(C)CCC(c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)O1.

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

The InChIKey is PZXPYQYCMROKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N4O4S/c1-25(2)10-9-17(36-25)14-7-8-15(18(12-14)37(3,33)34)29-16-13-19(26)30-23-21(16)31-24(22(27)28)32(23)20-6-4-5-11-35-20/h7-8,12-13,17,20,22H,4-6,9-11H2,1-3H3,(H,29,30).

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

5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyloxolan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 555.05 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyloxolan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).