N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide

C25H19FN4O2S — CID 90666078

IUPACN-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide
SMILESCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3cc4ccccc4o3)c2)n1C
InChIInChI=1S/C25H19FN4O2S/c1-30-23(22(29-25(30)33-2)15-7-9-18(26)10-8-15)17-11-12-27-21(14-17)28-24(31)20-13-16-5-3-4-6-19(16)32-20/h3-14H,1-2H3,(H,27,28,31)
InChIKeyNFAQIYYQHJBMBM-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.01
Rot. Bonds5

About N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide

N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide (PubChem CID 90666078) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide
PubChem CID90666078
Molecular FormulaC25H19FN4O2S
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC NameN-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide
SMILESCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3cc4ccccc4o3)c2)n1C
InChIInChI=1S/C25H19FN4O2S/c1-30-23(22(29-25(30)33-2)15-7-9-18(26)10-8-15)17-11-12-27-21(14-17)28-24(31)20-13-16-5-3-4-6-19(16)32-20/h3-14H,1-2H3,(H,27,28,31)
InChIKeyNFAQIYYQHJBMBM-UHFFFAOYSA-N
XLogP6.01
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide (CID 90666078) is N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide is CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3cc4ccccc4o3)c2)n1C.
What is the InChIKey of N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide?
The InChIKey is NFAQIYYQHJBMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c1-30-23(22(29-25(30)33-2)15-7-9-18(26)10-8-15)17-11-12-27-21(14-17)28-24(31)20-13-16-5-3-4-6-19(16)32-20/h3-14H,1-2H3,(H,27,28,31).
What are the key properties of N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide?
N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90666078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).