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

C25H28ClF2N7O3S — CID 134455726

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

N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide (PubChem CID 134455726) has the molecular formula C25H28ClF2N7O3S and a molecular weight of 580.06 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134455726
• Molecular Formula: C25H28ClF2N7O3S
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.16
• IUPAC Name: N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide
• SMILES: Cc1nn(C)cc1-c1ccc(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)c(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C25H28ClF2N7O3S/c1-14-16(13-33(2)32-14)15-8-9-17(19(11-15)34(3)39(4,36)37)29-18-12-20(26)30-24-22(18)31-25(23(27)28)35(24)21-7-5-6-10-38-21/h8-9,11-13,21,23H,5-7,10H2,1-4H3,(H,29,30)
• InChIKey: HJHTZZJVOSEWJM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	5.57
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 N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide (CID 134455726) is N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide is Cc1nn(C)cc1-c1ccc(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)c(N(C)S(C)(=O)=O)c1.

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

The InChIKey is HJHTZZJVOSEWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N7O3S/c1-14-16(13-33(2)32-14)15-8-9-17(19(11-15)34(3)39(4,36)37)29-18-12-20(26)30-24-22(18)31-25(23(27)28)35(24)21-7-5-6-10-38-21/h8-9,11-13,21,23H,5-7,10H2,1-4H3,(H,29,30).

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

N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 580.06 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(1,3-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).