N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C27H29F2N7O4S — CID 134455617

About N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455617) has the molecular formula C27H29F2N7O4S and a molecular weight of 585.64 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134455617
• Molecular Formula: C27H29F2N7O4S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.20
• IUPAC Name: N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: Cn1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)c1
• InChI: InChI=1S/C27H29F2N7O4S/c1-35-13-19(30-14-35)16-8-9-17(20(11-16)41(2,38)39)31-18-12-21(33-27(37)15-6-7-15)32-25-23(18)34-26(24(28)29)36(25)22-5-3-4-10-40-22/h8-9,11-15,22,24H,3-7,10H2,1-2H3,(H2,31,32,33,37)
• InChIKey: FTNBYUCWMZWOIZ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 133.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455617) is N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cn1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)c1.

What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The InChIKey is FTNBYUCWMZWOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O4S/c1-35-13-19(30-14-35)16-8-9-17(20(11-16)41(2,38)39)31-18-12-21(33-27(37)15-6-7-15)32-25-23(18)34-26(24(28)29)36(25)22-5-3-4-10-40-22/h8-9,11-15,22,24H,3-7,10H2,1-2H3,(H2,31,32,33,37).

What are the key properties of N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 585.64 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).