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

C20H18ClF5N4O3S — CID 134456716

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

5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456716) has the molecular formula C20H18ClF5N4O3S and a molecular weight of 524.90 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134456716
• Molecular Formula: C20H18ClF5N4O3S
• Molecular Weight: 524.90 g/mol
• Exact Mass: 524.07
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: CS(=O)(=O)c1cc(C(F)(F)F)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
• InChI: InChI=1S/C20H18ClF5N4O3S/c1-34(31,32)13-8-10(20(24,25)26)5-6-11(13)27-12-9-14(21)28-18-16(12)29-19(17(22)23)30(18)15-4-2-3-7-33-15/h5-6,8-9,15,17H,2-4,7H2,1H3,(H,27,28)
• InChIKey: HYRJCAZDTVYTDY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.90
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456716) is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

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

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CS(=O)(=O)c1cc(C(F)(F)F)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.

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

The InChIKey is HYRJCAZDTVYTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF5N4O3S/c1-34(31,32)13-8-10(20(24,25)26)5-6-11(13)27-12-9-14(21)28-18-16(12)29-19(17(22)23)30(18)15-4-2-3-7-33-15/h5-6,8-9,15,17H,2-4,7H2,1H3,(H,27,28).

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

5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 524.90 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).