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

C29H31F2N5O5S — CID 134456183

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

N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456183) has the molecular formula C29H31F2N5O5S and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134456183
• Molecular Formula: C29H31F2N5O5S
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.20
• IUPAC Name: N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: Cc1cc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)oc1C
• InChI: InChI=1S/C29H31F2N5O5S/c1-15-12-21(41-16(15)2)18-9-10-19(22(13-18)42(3,38)39)32-20-14-23(34-29(37)17-7-8-17)33-27-25(20)35-28(26(30)31)36(27)24-6-4-5-11-40-24/h9-10,12-14,17,24,26H,4-8,11H2,1-3H3,(H2,32,33,34,37)
• InChIKey: LBKGAKKOACYBBK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456183) is N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-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-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1cc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)oc1C.

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

The InChIKey is LBKGAKKOACYBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O5S/c1-15-12-21(41-16(15)2)18-9-10-19(22(13-18)42(3,38)39)32-20-14-23(34-29(37)17-7-8-17)33-27-25(20)35-28(26(30)31)36(27)24-6-4-5-11-40-24/h9-10,12-14,17,24,26H,4-8,11H2,1-3H3,(H2,32,33,34,37).

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

N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 599.66 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).