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

C23H22FN7O4S — CID 134455338

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

6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile (PubChem CID 134455338) has the molecular formula C23H22FN7O4S and a molecular weight of 511.54 g/mol. Its IUPAC name is 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-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-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
• PubChem CID: 134455338
• Molecular Formula: C23H22FN7O4S
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.14
• IUPAC Name: 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
• SMILES: COCCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C)nc3n2)nc1C#N
• InChI: InChI=1S/C23H22FN7O4S/c1-13-26-22-16(28-15-5-4-14(24)10-19(15)36(3,32)33)11-21(31-23(22)27-13)30-20-7-6-18(17(12-25)29-20)35-9-8-34-2/h4-7,10-11H,8-9H2,1-3H3,(H3,26,27,28,29,30,31)
• InChIKey: RQPNJCDJRQUHHJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 154.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-1H-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-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile (CID 134455338) is 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-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-1H-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-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile is COCCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C)nc3n2)nc1C#N.

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

The InChIKey is RQPNJCDJRQUHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O4S/c1-13-26-22-16(28-15-5-4-14(24)10-19(15)36(3,32)33)11-21(31-23(22)27-13)30-20-7-6-18(17(12-25)29-20)35-9-8-34-2/h4-7,10-11H,8-9H2,1-3H3,(H3,26,27,28,29,30,31).

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

6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile has a molecular weight of 511.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 134455338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).