5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide

C15H10Br2FN3O2 — CID 139551993

IUPAC5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide
SMILESCC(=O)c1c(Br)c(C(=O)Nc2ccc(F)c(C#N)c2)c(Br)n1C
InChIInChI=1S/C15H10Br2FN3O2/c1-7(22)13-12(16)11(14(17)21(13)2)15(23)20-9-3-4-10(18)8(5-9)6-19/h3-5H,1-2H3,(H,20,23)
InChIKeyYKPDARUGZVXOEM-UHFFFAOYSA-N
MW443.07 g/mol
LogP4.02
Rot. Bonds3

About 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide

5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide (PubChem CID 139551993) has the molecular formula C15H10Br2FN3O2 and a molecular weight of 443.07 g/mol. Its IUPAC name is 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide
PubChem CID139551993
Molecular FormulaC15H10Br2FN3O2
Molecular Weight443.07 g/mol
Exact Mass440.91
IUPAC Name5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide
SMILESCC(=O)c1c(Br)c(C(=O)Nc2ccc(F)c(C#N)c2)c(Br)n1C
InChIInChI=1S/C15H10Br2FN3O2/c1-7(22)13-12(16)11(14(17)21(13)2)15(23)20-9-3-4-10(18)8(5-9)6-19/h3-5H,1-2H3,(H,20,23)
InChIKeyYKPDARUGZVXOEM-UHFFFAOYSA-N
XLogP4.02
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.07
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
N-(3-cyano-4-fluorophenyl)-2,4,6-trimethylbenzamide
CID 62315615
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
3-bromo-N-(3-cyano-4-fluorophenyl)-4-fluorobenzamide
CID 103707295
2-bromo-N-(3-cyano-4-fluorophenyl)-5-methylbenzamide
CID 81004502
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
methyl 2-[[2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-hydroxyacetyl]amino]-2-methylpropanoate
CID 139551772
2-bromo-N-(3-cyano-4-fluorophenyl)pyridine-4-carboxamide
CID 113255679
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
CID 158199291
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
5-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 90467616

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide?
The IUPAC name of 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide (CID 139551993) is 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide is CC(=O)c1c(Br)c(C(=O)Nc2ccc(F)c(C#N)c2)c(Br)n1C.
What is the InChIKey of 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide?
The InChIKey is YKPDARUGZVXOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2FN3O2/c1-7(22)13-12(16)11(14(17)21(13)2)15(23)20-9-3-4-10(18)8(5-9)6-19/h3-5H,1-2H3,(H,20,23).
What are the key properties of 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide?
5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide has a molecular weight of 443.07 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 139551993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).