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

C25H30ClF2N5O4S — CID 134456370

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

N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(oxan-4-yl)phenyl]-N-methylmethanesulfonamide (PubChem CID 134456370) has the molecular formula C25H30ClF2N5O4S and a molecular weight of 570.06 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-(oxan-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-(oxan-4-yl)phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134456370
• Molecular Formula: C25H30ClF2N5O4S
• Molecular Weight: 570.06 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(oxan-4-yl)phenyl]-N-methylmethanesulfonamide
• SMILES: CN(c1cc(C2CCOCC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1)S(C)(=O)=O
• InChI: InChI=1S/C25H30ClF2N5O4S/c1-32(38(2,34)35)19-13-16(15-8-11-36-12-9-15)6-7-17(19)29-18-14-20(26)30-24-22(18)31-25(23(27)28)33(24)21-5-3-4-10-37-21/h6-7,13-15,21,23H,3-5,8-12H2,1-2H3,(H,29,30)
• InChIKey: GVHGVIWVUBSWKM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.06
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(oxan-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-(oxan-4-yl)phenyl]-N-methylmethanesulfonamide (CID 134456370) is N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(oxan-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-(oxan-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-(oxan-4-yl)phenyl]-N-methylmethanesulfonamide is CN(c1cc(C2CCOCC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1)S(C)(=O)=O.

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

The InChIKey is GVHGVIWVUBSWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N5O4S/c1-32(38(2,34)35)19-13-16(15-8-11-36-12-9-15)6-7-17(19)29-18-14-20(26)30-24-22(18)31-25(23(27)28)33(24)21-5-3-4-10-37-21/h6-7,13-15,21,23H,3-5,8-12H2,1-2H3,(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-(oxan-4-yl)phenyl]-N-methylmethanesulfonamide?

N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(oxan-4-yl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 570.06 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(oxan-4-yl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134456370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).