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

C27H28FN7O4S — CID 134456286

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

3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134456286) has the molecular formula C27H28FN7O4S and a molecular weight of 565.63 g/mol. Its IUPAC name is 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134456286
• Molecular Formula: C27H28FN7O4S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.19
• IUPAC Name: 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: CCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc1C#N
• InChI: InChI=1S/C27H28FN7O4S/c1-4-38-21-10-11-23(32-20(21)15-29)33-24-14-19(31-18-9-8-17(28)13-22(18)40(3,36)37)26-27(34-24)35(16(2)30-26)25-7-5-6-12-39-25/h8-11,13-14,25H,4-7,12H2,1-3H3,(H2,31,32,33,34)
• InChIKey: HKURFEAFSDIZMW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134456286) is 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

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

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

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

The InChIKey is HKURFEAFSDIZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O4S/c1-4-38-21-10-11-23(32-20(21)15-29)33-24-14-19(31-18-9-8-17(28)13-22(18)40(3,36)37)26-27(34-24)35(16(2)30-26)25-7-5-6-12-39-25/h8-11,13-14,25H,4-7,12H2,1-3H3,(H2,31,32,33,34).

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

3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 565.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134456286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).