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

C21H24ClF2N5O3S — CID 134455758

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

N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 134455758) has the molecular formula C21H24ClF2N5O3S and a molecular weight of 499.97 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-methylphenyl]-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-methylphenyl]-N-methylmethanesulfonamide
• PubChem CID: 134455758
• Molecular Formula: C21H24ClF2N5O3S
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.13
• IUPAC Name: N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide
• SMILES: Cc1ccc(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)c(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C21H24ClF2N5O3S/c1-12-7-8-13(15(10-12)28(2)33(3,30)31)25-14-11-16(22)26-20-18(14)27-21(19(23)24)29(20)17-6-4-5-9-32-17/h7-8,10-11,17,19H,4-6,9H2,1-3H3,(H,25,26)
• InChIKey: RDHYVILZUVTVCR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylphenyl]-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-methylphenyl]-N-methylmethanesulfonamide (CID 134455758) is N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-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-methylphenyl]-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-methylphenyl]-N-methylmethanesulfonamide is Cc1ccc(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-methylphenyl]-N-methylmethanesulfonamide?

The InChIKey is RDHYVILZUVTVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N5O3S/c1-12-7-8-13(15(10-12)28(2)33(3,30)31)25-14-11-16(22)26-20-18(14)27-21(19(23)24)29(20)17-6-4-5-9-32-17/h7-8,10-11,17,19H,4-6,9H2,1-3H3,(H,25,26).

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-methylphenyl]-N-methylmethanesulfonamide?

N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 499.97 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).