4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide

C16H13F2N3O2 — CID 134268466

IUPAC4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
SMILESCC(=O)c1c(F)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C
InChIInChI=1S/C16H13F2N3O2/c1-8-13(9(2)22)14(18)15(21(8)3)16(23)20-11-4-5-12(17)10(6-11)7-19/h4-6H,1-3H3,(H,20,23)
InChIKeyGUTKGMJTKGXHMA-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.94
Rot. Bonds3

About 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide

4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 134268466) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
PubChem CID134268466
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
SMILESCC(=O)c1c(F)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C
InChIInChI=1S/C16H13F2N3O2/c1-8-13(9(2)22)14(18)15(21(8)3)16(23)20-11-4-5-12(17)10(6-11)7-19/h4-6H,1-3H3,(H,20,23)
InChIKeyGUTKGMJTKGXHMA-UHFFFAOYSA-N
XLogP2.94
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627
N-(3-cyano-4-fluorophenyl)-4-fluoro-1,2-dimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344283
5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide
CID 139551993
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
CID 158199291
N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294819
4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 139408918
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 172760744
N-(3-cyano-4-fluorophenyl)-2,4,6-trimethylbenzamide
CID 62315615
N-(3-cyano-4-fluorophenyl)-4-[2-[[(2S)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155925320
N-(3-cyano-4-fluorophenyl)-4-[2-[[(3S)-5-hydroxypent-1-yn-3-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155204565
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155177230

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide (CID 134268466) is 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide is CC(=O)c1c(F)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C.
What is the InChIKey of 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is GUTKGMJTKGXHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c1-8-13(9(2)22)14(18)15(21(8)3)16(23)20-11-4-5-12(17)10(6-11)7-19/h4-6H,1-3H3,(H,20,23).
What are the key properties of 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide?
4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 317.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 134268466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).