6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile

C27H26F3N7O4S — CID 134456337

About 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile (PubChem CID 134456337) has the molecular formula C27H26F3N7O4S and a molecular weight of 601.61 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
• PubChem CID: 134456337
• Molecular Formula: C27H26F3N7O4S
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.17
• IUPAC Name: 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
• SMILES: CCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc1C#N
• InChI: InChI=1S/C27H26F3N7O4S/c1-3-40-19-9-10-21(33-18(19)14-31)34-22-13-17(32-16-8-7-15(28)12-20(16)42(2,38)39)24-26(35-22)37(27(36-24)25(29)30)23-6-4-5-11-41-23/h7-10,12-13,23,25H,3-6,11H2,1-2H3,(H2,32,33,34,35)
• InChIKey: BVIPCQGCDVOHJS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?

The IUPAC name of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile (CID 134456337) is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile.

What is the SMILES notation for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile is CCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc1C#N.

What is the InChIKey of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?

The InChIKey is BVIPCQGCDVOHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O4S/c1-3-40-19-9-10-21(33-18(19)14-31)34-22-13-17(32-16-8-7-15(28)12-20(16)42(2,38)39)24-26(35-22)37(27(36-24)25(29)30)23-6-4-5-11-41-23/h7-10,12-13,23,25H,3-6,11H2,1-2H3,(H2,32,33,34,35).

What are the key properties of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?

6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile has a molecular weight of 601.61 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile is sourced from PubChem (CID 134456337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).