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

C23H24ClF2N7O2 — CID 134455560

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

5-chloro-2-(difluoromethyl)-N-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455560) has the molecular formula C23H24ClF2N7O2 and a molecular weight of 503.94 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134455560
• Molecular Formula: C23H24ClF2N7O2
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.16
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nc(C)nn1C
• InChI: InChI=1S/C23H24ClF2N7O2/c1-12-27-21(32(2)31-12)13-7-6-8-14(19(13)34-3)28-15-11-16(24)29-22-18(15)30-23(20(25)26)33(22)17-9-4-5-10-35-17/h6-8,11,17,20H,4-5,9-10H2,1-3H3,(H,28,29)
• InChIKey: HBTZMLKQKDJHCN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 91.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.94
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-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455560) is 5-chloro-2-(difluoromethyl)-N-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

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

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nc(C)nn1C.

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

The InChIKey is HBTZMLKQKDJHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N7O2/c1-12-27-21(32(2)31-12)13-7-6-8-14(19(13)34-3)28-15-11-16(24)29-22-18(15)30-23(20(25)26)33(22)17-9-4-5-10-35-17/h6-8,11,17,20H,4-5,9-10H2,1-3H3,(H,28,29).

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

5-chloro-2-(difluoromethyl)-N-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 503.94 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-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).