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

C28H25F4N7O4 — CID 156855000

IUPAC2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2F)c2ccc(OC(F)F)cc2F)n3CC)n1
InChIInChI=1S/C28H25F4N7O4/c1-4-38-14-33-27(37-38)36-23(40)16-13-21-22(34-24(16)42-3)35-25(39(21)5-2)28(41,17-8-6-7-9-19(17)29)18-11-10-15(12-20(18)30)43-26(31)32/h6-14,26,41H,4-5H2,1-3H3,(H,36,37,40)
InChIKeyHIJRQUKSJUZGCE-UHFFFAOYSA-N
MW599.55 g/mol
LogP4.49
Rot. Bonds10

About 2-[[4-(difluoromethoxy)-2-fluorophenyl]-(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)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156855000) has the molecular formula C28H25F4N7O4 and a molecular weight of 599.55 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-2-fluorophenyl]-(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 Name2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID156855000
Molecular FormulaC28H25F4N7O4
Molecular Weight599.55 g/mol
Exact Mass599.19
IUPAC Name2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2F)c2ccc(OC(F)F)cc2F)n3CC)n1
InChIInChI=1S/C28H25F4N7O4/c1-4-38-14-33-27(37-38)36-23(40)16-13-21-22(34-24(16)42-3)35-25(39(21)5-2)28(41,17-8-6-7-9-19(17)29)18-11-10-15(12-20(18)30)43-26(31)32/h6-14,26,41H,4-5H2,1-3H3,(H,36,37,40)
InChIKeyHIJRQUKSJUZGCE-UHFFFAOYSA-N
XLogP4.49
TPSA129.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-2-fluorophenyl]-(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)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 156855000) is 2-[[4-(difluoromethoxy)-2-fluorophenyl]-(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)-2-fluorophenyl]-(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)-2-fluorophenyl]-(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)(c2ccccc2F)c2ccc(OC(F)F)cc2F)n3CC)n1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-2-fluorophenyl]-(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 HIJRQUKSJUZGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O4/c1-4-38-14-33-27(37-38)36-23(40)16-13-21-22(34-24(16)42-3)35-25(39(21)5-2)28(41,17-8-6-7-9-19(17)29)18-11-10-15(12-20(18)30)43-26(31)32/h6-14,26,41H,4-5H2,1-3H3,(H,36,37,40).
What are the key properties of 2-[[4-(difluoromethoxy)-2-fluorophenyl]-(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)-2-fluorophenyl]-(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 599.55 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-2-fluorophenyl]-(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 156855000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).