N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C20H16FN3O — CID 26775683

IUPACN-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#N)c2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O/c1-13-10-19(14(2)24(13)18-8-6-16(21)7-9-18)20(25)23-17-5-3-4-15(11-17)12-22/h3-11H,1-2H3,(H,23,25)
InChIKeyKHWCHKHRPMAOSX-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.36
Rot. Bonds3

About N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 26775683) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID26775683
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC NameN-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#N)c2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O/c1-13-10-19(14(2)24(13)18-8-6-16(21)7-9-18)20(25)23-17-5-3-4-15(11-17)12-22/h3-11H,1-2H3,(H,23,25)
InChIKeyKHWCHKHRPMAOSX-UHFFFAOYSA-N
XLogP4.36
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2,5-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
CID 39954277
N,1-bis(3-cyanophenyl)-6-methyl-2-oxopyridine-3-carboxamide
CID 142894550
N-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 34319459
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
1-(4-fluorophenyl)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 46798356
1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
CID 146154363
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
2-chloro-N-(3-cyanophenyl)-3-fluorobenzamide
CID 79035948
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 113001924
2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110654924

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 26775683) is N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C#N)c2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is KHWCHKHRPMAOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c1-13-10-19(14(2)24(13)18-8-6-16(21)7-9-18)20(25)23-17-5-3-4-15(11-17)12-22/h3-11H,1-2H3,(H,23,25).
What are the key properties of N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 333.37 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 26775683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).