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

C20H16ClFN2O3 — CID 3471384

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16ClFN2O3/c1-12-10-17(13(2)24(12)15-7-5-14(22)6-8-15)18(25)11-27-20(26)16-4-3-9-23-19(16)21/h3-10H,11H2,1-2H3
InChIKeyYBRQCFPZXXWRSB-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.32
Rot. Bonds5

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

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 3471384) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID3471384
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16ClFN2O3/c1-12-10-17(13(2)24(12)15-7-5-14(22)6-8-15)18(25)11-27-20(26)16-4-3-9-23-19(16)21/h3-10H,11H2,1-2H3
InChIKeyYBRQCFPZXXWRSB-UHFFFAOYSA-N
XLogP4.32
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 3471384) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is YBRQCFPZXXWRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-12-10-17(13(2)24(12)15-7-5-14(22)6-8-15)18(25)11-27-20(26)16-4-3-9-23-19(16)21/h3-10H,11H2,1-2H3.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 386.81 g/mol, XLogP of 4.32, 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] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 3471384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).