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

C28H30FN7O5S — CID 134456889

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

6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile (PubChem CID 134456889) has the molecular formula C28H30FN7O5S and a molecular weight of 595.66 g/mol. Its IUPAC name is 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
• PubChem CID: 134456889
• Molecular Formula: C28H30FN7O5S
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.20
• IUPAC Name: 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
• SMILES: COCCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc1C#N
• InChI: InChI=1S/C28H30FN7O5S/c1-17-31-27-20(32-19-8-7-18(29)14-23(19)42(3,37)38)15-25(35-28(27)36(17)26-6-4-5-11-41-26)34-24-10-9-22(21(16-30)33-24)40-13-12-39-2/h7-10,14-15,26H,4-6,11-13H2,1-3H3,(H2,32,33,34,35)
• InChIKey: RBJILWJFNUQXDX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 153.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile (CID 134456889) is 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile.

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

The canonical SMILES for 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile is COCCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc1C#N.

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

The InChIKey is RBJILWJFNUQXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O5S/c1-17-31-27-20(32-19-8-7-18(29)14-23(19)42(3,37)38)15-25(35-28(27)36(17)26-6-4-5-11-41-26)34-24-10-9-22(21(16-30)33-24)40-13-12-39-2/h7-10,14-15,26H,4-6,11-13H2,1-3H3,(H2,32,33,34,35).

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

6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile has a molecular weight of 595.66 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 134456889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).