[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate

C22H21FN2O3 — CID 2408194

IUPAC[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3/c1-15-13-20(21(26)14-28-22(27)18-7-10-24-11-8-18)16(2)25(15)12-9-17-3-5-19(23)6-4-17/h3-8,10-11,13H,9,12,14H2,1-2H3
InChIKeyAEJZEYURHJYWAM-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.92
Rot. Bonds7

About [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 2408194) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID2408194
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3/c1-15-13-20(21(26)14-28-22(27)18-7-10-24-11-8-18)16(2)25(15)12-9-17-3-5-19(23)6-4-17/h3-8,10-11,13H,9,12,14H2,1-2H3
InChIKeyAEJZEYURHJYWAM-UHFFFAOYSA-N
XLogP3.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate (CID 2408194) is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate is Cc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is AEJZEYURHJYWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-15-13-20(21(26)14-28-22(27)18-7-10-24-11-8-18)16(2)25(15)12-9-17-3-5-19(23)6-4-17/h3-8,10-11,13H,9,12,14H2,1-2H3.
What are the key properties of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2408194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).