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

C20H16ClFN2O3 — CID 7776710

IUPAC[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O3/c1-12-9-15(13(2)24(12)14-6-7-17(22)16(21)10-14)19(25)11-27-20(26)18-5-3-4-8-23-18/h3-10H,11H2,1-2H3
InChIKeyYNYIZBIHZGHQCS-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.32
Rot. Bonds5

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

[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7776710) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7776710
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O3/c1-12-9-15(13(2)24(12)14-6-7-17(22)16(21)10-14)19(25)11-27-20(26)18-5-3-4-8-23-18/h3-10H,11H2,1-2H3
InChIKeyYNYIZBIHZGHQCS-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'}

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Related Compounds

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776708
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 166181591
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449682
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 3570784
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2641329
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 3888676
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate (CID 7776710) is [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is YNYIZBIHZGHQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-12-9-15(13(2)24(12)14-6-7-17(22)16(21)10-14)19(25)11-27-20(26)18-5-3-4-8-23-18/h3-10H,11H2,1-2H3.
What are the key properties of [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-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-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7776710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).