[5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol

C27H24FN7O2 — CID 58065727

About [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol

[5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol (PubChem CID 58065727) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol.

Molecular Properties

• Compound Name: [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol
• PubChem CID: 58065727
• Molecular Formula: C27H24FN7O2
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.20
• IUPAC Name: [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol
• SMILES: COCC#Cc1cc(Nc2ccc(-n3cnc(C)n3)c(CO)c2)c2nc(-c3ccc(F)cc3)n(C)c2n1
• InChI: InChI=1S/C27H24FN7O2/c1-17-29-16-35(33-17)24-11-10-22(13-19(24)15-36)30-23-14-21(5-4-12-37-3)31-27-25(23)32-26(34(27)2)18-6-8-20(28)9-7-18/h6-11,13-14,16,36H,12,15H2,1-3H3,(H,30,31)
• InChIKey: CPWSDWOBHLIGFY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 102.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol?

The IUPAC name of [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol (CID 58065727) is [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol.

What is the SMILES notation for [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol?

The canonical SMILES for [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol is COCC#Cc1cc(Nc2ccc(-n3cnc(C)n3)c(CO)c2)c2nc(-c3ccc(F)cc3)n(C)c2n1.

What is the InChIKey of [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol?

The InChIKey is CPWSDWOBHLIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-17-29-16-35(33-17)24-11-10-22(13-19(24)15-36)30-23-14-21(5-4-12-37-3)31-27-25(23)32-26(34(27)2)18-6-8-20(28)9-7-18/h6-11,13-14,16,36H,12,15H2,1-3H3,(H,30,31).

What are the key properties of [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol?

[5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol has a molecular weight of 497.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-(4-fluorophenyl)-5-(3-methoxyprop-1-ynyl)-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol is sourced from PubChem (CID 58065727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).