N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide

C27H25F4N7O3S — CID 158730728

About N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide

N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide (PubChem CID 158730728) has the molecular formula C27H25F4N7O3S and a molecular weight of 603.60 g/mol. Its IUPAC name is N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 158730728
• Molecular Formula: C27H25F4N7O3S
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.17
• IUPAC Name: N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide
• SMILES: [C-]#[N+]c1cccc(Cc2cc(Nc3ccccc3N(C(F)F)S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1
• InChI: InChI=1S/C27H25F4N7O3S/c1-32-21-11-7-8-16(33-21)14-17-15-19(35-18-9-3-4-10-20(18)38(27(30)31)42(2,39)40)23-25(34-17)37(26(36-23)24(28)29)22-12-5-6-13-41-22/h3-4,7-11,15,22,24,27H,5-6,12-14H2,2H3,(H,34,35)
• InChIKey: IEYWBHOKARUNRZ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 106.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide (CID 158730728) is N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide is [C-]#[N+]c1cccc(Cc2cc(Nc3ccccc3N(C(F)F)S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1.

What is the InChIKey of N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide?

The InChIKey is IEYWBHOKARUNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7O3S/c1-32-21-11-7-8-16(33-21)14-17-15-19(35-18-9-3-4-10-20(18)38(27(30)31)42(2,39)40)23-25(34-17)37(26(36-23)24(28)29)22-12-5-6-13-41-22/h3-4,7-11,15,22,24,27H,5-6,12-14H2,2H3,(H,34,35).

What are the key properties of N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide?

N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide has a molecular weight of 603.60 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(difluoromethyl)-N-[2-[[2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 158730728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).