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

C23H23ClF2N6O3S — CID 134455889

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

5-chloro-2-(difluoromethyl)-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455889) has the molecular formula C23H23ClF2N6O3S and a molecular weight of 536.99 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134455889
• Molecular Formula: C23H23ClF2N6O3S
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.12
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: Cn1cnc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)c1
• InChI: InChI=1S/C23H23ClF2N6O3S/c1-31-11-16(27-12-31)13-6-7-14(17(9-13)36(2,33)34)28-15-10-18(24)29-22-20(15)30-23(21(25)26)32(22)19-5-3-4-8-35-19/h6-7,9-12,19,21H,3-5,8H2,1-2H3,(H,28,29)
• InChIKey: YNJHMJQNQZZCAY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.99
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-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455889) is 5-chloro-2-(difluoromethyl)-N-[4-(1-methylimidazol-4-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-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cn1cnc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)c1.

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

The InChIKey is YNJHMJQNQZZCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O3S/c1-31-11-16(27-12-31)13-6-7-14(17(9-13)36(2,33)34)28-15-10-18(24)29-22-20(15)30-23(21(25)26)32(22)19-5-3-4-8-35-19/h6-7,9-12,19,21H,3-5,8H2,1-2H3,(H,28,29).

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

5-chloro-2-(difluoromethyl)-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 536.99 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-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).