ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate

C22H19F3N2O4 — CID 123962387

IUPACethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C22H19F3N2O4/c1-3-31-19(28)18-13-16(22(23,24)25)12-17(26-18)15-6-4-5-14(11-15)7-8-21(30)9-10-27(2)20(21)29/h4-6,11-13,30H,3,9-10H2,1-2H3
InChIKeyDGBRWYNBSNRTKV-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.89
Rot. Bonds3

About ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate

ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 123962387) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID123962387
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Nameethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C22H19F3N2O4/c1-3-31-19(28)18-13-16(22(23,24)25)12-17(26-18)15-6-4-5-14(11-15)7-8-21(30)9-10-27(2)20(21)29/h4-6,11-13,30H,3,9-10H2,1-2H3
InChIKeyDGBRWYNBSNRTKV-UHFFFAOYSA-N
XLogP2.89
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxylic acid
CID 117902158
(3-Fluorophenyl)methyl 6-(pyrrolidine-1-carbonyl)pyridine-2-carboxylate
CID 71988281
(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021456
5-Methyl-6-(4-pyrrolidin-1-yl-piperidine-1-carbonyl)-3-(3-trifluoromethyl-phenyl)-pyridine-2-carboxylic acid methyl ester
CID 57441164
5-Fluoro-4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carboxylic acid
CID 66651555
Methyl 6-(3-(dimethylcarbamoyl)-2,6-difluorophenyl)-5-fluoropicolinate
CID 66652747
(2-Amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 67025954
Methyl 6-[[2-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]pyridine-2-carboxylate
CID 68211831
6-[[2-Oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]pyridine-2-carboxylic acid
CID 68211880
6-[2,6-Difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid
CID 70655031
Methyl 6-(2,6-difluoro-4-((2-oxopyrrolidin-1-yl)methyl)phenyl)-5-fluoropicolinate
CID 70655345
6-(4-(1-(Benzyloxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl)-2,6-difluorophenyl)-5-fluoropicolinic acid
CID 70655924

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate (CID 123962387) is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is DGBRWYNBSNRTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-3-31-19(28)18-13-16(22(23,24)25)12-17(26-18)15-6-4-5-14(11-15)7-8-21(30)9-10-27(2)20(21)29/h4-6,11-13,30H,3,9-10H2,1-2H3.
What are the key properties of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 432.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 123962387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).