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

C23H20F3N7O4S — CID 134455334

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

6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile (PubChem CID 134455334) has the molecular formula C23H20F3N7O4S and a molecular weight of 547.52 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
• PubChem CID: 134455334
• Molecular Formula: C23H20F3N7O4S
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.12
• IUPAC Name: 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-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(F)F)nc3n2)nc1C#N
• InChI: InChI=1S/C23H20F3N7O4S/c1-36-7-8-37-16-5-6-18(29-15(16)11-27)30-19-10-14(20-22(31-19)33-23(32-20)21(25)26)28-13-4-3-12(24)9-17(13)38(2,34)35/h3-6,9-10,21H,7-8H2,1-2H3,(H3,28,29,30,31,32,33)
• InChIKey: TYQNCALJXPHHGS-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 154.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	4.22
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-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile?

The IUPAC name of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile (CID 134455334) is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-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-(2-methoxyethoxy)pyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-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(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-(2-methoxyethoxy)pyridine-2-carbonitrile?

The InChIKey is TYQNCALJXPHHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O4S/c1-36-7-8-37-16-5-6-18(29-15(16)11-27)30-19-10-14(20-22(31-19)33-23(32-20)21(25)26)28-13-4-3-12(24)9-17(13)38(2,34)35/h3-6,9-10,21H,7-8H2,1-2H3,(H3,28,29,30,31,32,33).

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

6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile has a molecular weight of 547.52 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-methoxyethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 134455334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).