methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate

C25H17F2N7O3 — CID 156640197

IUPACmethyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1-c1cc(C(=O)Nc2cccc(-c3nncn3-c3ccccc3)n2)c(F)cc1F
InChIInChI=1S/C25H17F2N7O3/c1-37-25(36)21-12-28-13-34(21)20-10-16(17(26)11-18(20)27)24(35)31-22-9-5-8-19(30-22)23-32-29-14-33(23)15-6-3-2-4-7-15/h2-14H,1H3,(H,30,31,35)
InChIKeyZQKKYCWAOYFIFS-UHFFFAOYSA-N
MW501.45 g/mol
LogP3.83
Rot. Bonds6

About methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate

methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate (PubChem CID 156640197) has the molecular formula C25H17F2N7O3 and a molecular weight of 501.45 g/mol. Its IUPAC name is methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
PubChem CID156640197
Molecular FormulaC25H17F2N7O3
Molecular Weight501.45 g/mol
Exact Mass501.14
IUPAC Namemethyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1-c1cc(C(=O)Nc2cccc(-c3nncn3-c3ccccc3)n2)c(F)cc1F
InChIInChI=1S/C25H17F2N7O3/c1-37-25(36)21-12-28-13-34(21)20-10-16(17(26)11-18(20)27)24(35)31-22-9-5-8-19(30-22)23-32-29-14-33(23)15-6-3-2-4-7-15/h2-14H,1H3,(H,30,31,35)
InChIKeyZQKKYCWAOYFIFS-UHFFFAOYSA-N
XLogP3.83
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate (CID 156640197) is methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate is COC(=O)c1cncn1-c1cc(C(=O)Nc2cccc(-c3nncn3-c3ccccc3)n2)c(F)cc1F.
What is the InChIKey of methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?
The InChIKey is ZQKKYCWAOYFIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N7O3/c1-37-25(36)21-12-28-13-34(21)20-10-16(17(26)11-18(20)27)24(35)31-22-9-5-8-19(30-22)23-32-29-14-33(23)15-6-3-2-4-7-15/h2-14H,1H3,(H,30,31,35).
What are the key properties of methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?
methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate has a molecular weight of 501.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,4-difluoro-5-[[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 156640197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).