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

C20H17FN2O3 — CID 2105961

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O3/c1-13-11-18(14(2)23(13)17-5-3-16(21)4-6-17)19(24)12-26-20(25)15-7-9-22-10-8-15/h3-11H,12H2,1-2H3
InChIKeyOWMZMRYWQQYRRR-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.67
Rot. Bonds5

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

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 2105961) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID2105961
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O3/c1-13-11-18(14(2)23(13)17-5-3-16(21)4-6-17)19(24)12-26-20(25)15-7-9-22-10-8-15/h3-11H,12H2,1-2H3
InChIKeyOWMZMRYWQQYRRR-UHFFFAOYSA-N
XLogP3.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate (CID 2105961) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate is Cc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is OWMZMRYWQQYRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-13-11-18(14(2)23(13)17-5-3-16(21)4-6-17)19(24)12-26-20(25)15-7-9-22-10-8-15/h3-11H,12H2,1-2H3.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 352.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2105961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).