ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate

C25H19F2N7O3 — CID 118693282

IUPACethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)ncn3-c2cc(-c3ccc(F)cc3F)cc(NC(C)=O)n2)nn1
InChIInChI=1S/C25H19F2N7O3/c1-3-37-25(36)21-12-34(32-31-21)17-5-7-22-20(11-17)28-13-33(22)24-9-15(8-23(30-24)29-14(2)35)18-6-4-16(26)10-19(18)27/h4-13H,3H2,1-2H3,(H,29,30,35)
InChIKeyFBVARQWLLOGICV-UHFFFAOYSA-N
MW503.47 g/mol
LogP4.08
Rot. Bonds6

About ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate

ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate (PubChem CID 118693282) has the molecular formula C25H19F2N7O3 and a molecular weight of 503.47 g/mol. Its IUPAC name is ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate
PubChem CID118693282
Molecular FormulaC25H19F2N7O3
Molecular Weight503.47 g/mol
Exact Mass503.15
IUPAC Nameethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)ncn3-c2cc(-c3ccc(F)cc3F)cc(NC(C)=O)n2)nn1
InChIInChI=1S/C25H19F2N7O3/c1-3-37-25(36)21-12-34(32-31-21)17-5-7-22-20(11-17)28-13-33(22)24-9-15(8-23(30-24)29-14(2)35)18-6-4-16(26)10-19(18)27/h4-13H,3H2,1-2H3,(H,29,30,35)
InChIKeyFBVARQWLLOGICV-UHFFFAOYSA-N
XLogP4.08
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate (CID 118693282) is ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)ncn3-c2cc(-c3ccc(F)cc3F)cc(NC(C)=O)n2)nn1.
What is the InChIKey of ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate?
The InChIKey is FBVARQWLLOGICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O3/c1-3-37-25(36)21-12-34(32-31-21)17-5-7-22-20(11-17)28-13-33(22)24-9-15(8-23(30-24)29-14(2)35)18-6-4-16(26)10-19(18)27/h4-13H,3H2,1-2H3,(H,29,30,35).
What are the key properties of ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate?
ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate has a molecular weight of 503.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate is sourced from PubChem (CID 118693282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).