2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

C28H26F3N7O4 — CID 156855037

About 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156855037) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 156855037
• Molecular Formula: C28H26F3N7O4
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.20
• IUPAC Name: 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccc(OC(F)F)cc2)c2ccccc2F)n3CC)n1
• InChI: InChI=1S/C28H26F3N7O4/c1-4-37-15-32-27(36-37)35-23(39)18-14-21-22(33-24(18)41-3)34-25(38(21)5-2)28(40,19-8-6-7-9-20(19)29)16-10-12-17(13-11-16)42-26(30)31/h6-15,26,40H,4-5H2,1-3H3,(H,35,36,39)
• InChIKey: FBWCQYAZODUEFO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 129.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 156855037) is 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccc(OC(F)F)cc2)c2ccccc2F)n3CC)n1.

What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is FBWCQYAZODUEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-4-37-15-32-27(36-37)35-23(39)18-14-21-22(33-24(18)41-3)34-25(38(21)5-2)28(40,19-8-6-7-9-20(19)29)16-10-12-17(13-11-16)42-26(30)31/h6-15,26,40H,4-5H2,1-3H3,(H,35,36,39).

What are the key properties of 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?

2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 581.56 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 156855037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).