5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C22H22ClF2N7O2 — CID 134455974

About 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455974) has the molecular formula C22H22ClF2N7O2 and a molecular weight of 489.91 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134455974
• Molecular Formula: C22H22ClF2N7O2
• Molecular Weight: 489.91 g/mol
• Exact Mass: 489.15
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C22H22ClF2N7O2/c1-31-11-26-20(30-31)12-6-5-7-13(18(12)33-2)27-14-10-15(23)28-21-17(14)29-22(19(24)25)32(21)16-8-3-4-9-34-16/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3,(H,27,28)
• InChIKey: HYTGVEXQFJOVEH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 91.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.91
LogP ≤ 5	5.27
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-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455974) is 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-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-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn(C)n1.

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

The InChIKey is HYTGVEXQFJOVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O2/c1-31-11-26-20(30-31)12-6-5-7-13(18(12)33-2)27-14-10-15(23)28-21-17(14)29-22(19(24)25)32(21)16-8-3-4-9-34-16/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3,(H,27,28).

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

5-chloro-2-(difluoromethyl)-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 489.91 g/mol, XLogP of 5.27, 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-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).