6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile

C22H18F3N7O3S — CID 134455548

About 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile (PubChem CID 134455548) has the molecular formula C22H18F3N7O3S and a molecular weight of 517.49 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
• PubChem CID: 134455548
• Molecular Formula: C22H18F3N7O3S
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.11
• IUPAC Name: 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
• SMILES: CCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N
• InChI: InChI=1S/C22H18F3N7O3S/c1-3-35-15-6-7-17(28-14(15)10-26)29-18-9-13(19-21(30-18)32-22(31-19)20(24)25)27-12-5-4-11(23)8-16(12)36(2,33)34/h4-9,20H,3H2,1-2H3,(H3,27,28,29,30,31,32)
• InChIKey: YFPLZAZATVHFOC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 145.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?

The IUPAC name of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile (CID 134455548) is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-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)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile is CCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N.

What is the InChIKey of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?

The InChIKey is YFPLZAZATVHFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O3S/c1-3-35-15-6-7-17(28-14(15)10-26)29-18-9-13(19-21(30-18)32-22(31-19)20(24)25)27-12-5-4-11(23)8-16(12)36(2,33)34/h4-9,20H,3H2,1-2H3,(H3,27,28,29,30,31,32).

What are the key properties of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?

6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile has a molecular weight of 517.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile is sourced from PubChem (CID 134455548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).