[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C22H18FN3O3 — CID 4986219

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3/c1-14-11-19(15(2)26(14)18-9-7-17(23)8-10-18)22(28)29-13-21(27)25-20-6-4-3-5-16(20)12-24/h3-11H,13H2,1-2H3,(H,25,27)
InChIKeyGDXJKCDEKBWSPR-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.90
Rot. Bonds5

About [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 4986219) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID4986219
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3/c1-14-11-19(15(2)26(14)18-9-7-17(23)8-10-18)22(28)29-13-21(27)25-20-6-4-3-5-16(20)12-24/h3-11H,13H2,1-2H3,(H,25,27)
InChIKeyGDXJKCDEKBWSPR-UHFFFAOYSA-N
XLogP3.90
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
(2-Amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2386871
[2-(4-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672444
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2367818
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2369167
(2-Amino-2-oxoethyl) 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2434563
Ethyl 1-{3-[(3-fluorophenyl)carbamoyl]phenyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3629240
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 5742565
[2-(2-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
[2-(N-ethylanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672547
Ethyl 2-methyl-1-{3-[(2-methylphenyl)carbamoyl]propyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 16034407
[1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 24687719

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 4986219) is [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is GDXJKCDEKBWSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-14-11-19(15(2)26(14)18-9-7-17(23)8-10-18)22(28)29-13-21(27)25-20-6-4-3-5-16(20)12-24/h3-11H,13H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 4986219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).