methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate

C22H19FN2O2 — CID 23030356

IUPACmethyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C22H19FN2O2/c1-14-20(18-8-4-16(12-24)5-9-18)21(22(26)27-3)15(2)25(14)13-17-6-10-19(23)11-7-17/h4-11H,13H2,1-3H3
InChIKeyLPAFDFNXHPUEQL-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.62
Rot. Bonds4

About methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate

methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 23030356) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID23030356
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Namemethyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C22H19FN2O2/c1-14-20(18-8-4-16(12-24)5-9-18)21(22(26)27-3)15(2)25(14)13-17-6-10-19(23)11-7-17/h4-11H,13H2,1-3H3
InChIKeyLPAFDFNXHPUEQL-UHFFFAOYSA-N
XLogP4.62
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 154190510
4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 23030354
4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 154199883
methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
CID 45139279
tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate
CID 69416497
methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate
CID 69418787
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7818560
N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
CID 155022839
4-(4-cyanophenyl)-1-[(3,4-difluorophenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
CID 3734908
dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 130224514
propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
CID 143243764

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (CID 23030356) is methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is LPAFDFNXHPUEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-14-20(18-8-4-16(12-24)5-9-18)21(22(26)27-3)15(2)25(14)13-17-6-10-19(23)11-7-17/h4-11H,13H2,1-3H3.
What are the key properties of methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 23030356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).