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

C23H25ClF2N4O4S — CID 134456071

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

5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456071) has the molecular formula C23H25ClF2N4O4S and a molecular weight of 526.99 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134456071
• Molecular Formula: C23H25ClF2N4O4S
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.13
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: CS(=O)(=O)c1cc(C2CCOC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
• InChI: InChI=1S/C23H25ClF2N4O4S/c1-35(31,32)17-10-13(14-7-9-33-12-14)5-6-15(17)27-16-11-18(24)28-22-20(16)29-23(21(25)26)30(22)19-4-2-3-8-34-19/h5-6,10-11,14,19,21H,2-4,7-9,12H2,1H3,(H,27,28)
• InChIKey: APAGNQNBJKCXFJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	5.37
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-[2-methylsulfonyl-4-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456071) is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(oxolan-3-yl)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-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CS(=O)(=O)c1cc(C2CCOC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.

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

The InChIKey is APAGNQNBJKCXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O4S/c1-35(31,32)17-10-13(14-7-9-33-12-14)5-6-15(17)27-16-11-18(24)28-22-20(16)29-23(21(25)26)30(22)19-4-2-3-8-34-19/h5-6,10-11,14,19,21H,2-4,7-9,12H2,1H3,(H,27,28).

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

5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 526.99 g/mol, XLogP of 5.37, 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-[2-methylsulfonyl-4-(oxolan-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).