5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C25H28ClF2N7O2S — CID 134456354

About 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456354) has the molecular formula C25H28ClF2N7O2S and a molecular weight of 564.06 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134456354
• Molecular Formula: C25H28ClF2N7O2S
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.17
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: CN=S(C)(=O)c1cc(-c2cnn(C)c2C)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
• InChI: InChI=1S/C25H28ClF2N7O2S/c1-14-16(13-30-34(14)3)15-8-9-17(19(11-15)38(4,36)29-2)31-18-12-20(26)32-24-22(18)33-25(23(27)28)35(24)21-7-5-6-10-37-21/h8-9,11-13,21,23H,5-7,10H2,1-4H3,(H,31,32)
• InChIKey: YPZLIFXPBSSSMT-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	6.26
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-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456354) is 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

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

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CN=S(C)(=O)c1cc(-c2cnn(C)c2C)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.

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

The InChIKey is YPZLIFXPBSSSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N7O2S/c1-14-16(13-30-34(14)3)15-8-9-17(19(11-15)38(4,36)29-2)31-18-12-20(26)32-24-22(18)33-25(23(27)28)35(24)21-7-5-6-10-37-21/h8-9,11-13,21,23H,5-7,10H2,1-4H3,(H,31,32).

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

5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 564.06 g/mol, XLogP of 6.26, 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-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).