2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C17H11F3N2O4S — CID 2873767

IUPAC2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)9-3-1-4-10(7-9)22-13(23)8-12(15(22)24)27-14-11(16(25)26)5-2-6-21-14/h1-7,12H,8H2,(H,25,26)
InChIKeyDBBGNZNRWGZZSC-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.22
Rot. Bonds4

About 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2873767) has the molecular formula C17H11F3N2O4S and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2873767
Molecular FormulaC17H11F3N2O4S
Molecular Weight396.35 g/mol
Exact Mass396.04
IUPAC Name2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)9-3-1-4-10(7-9)22-13(23)8-12(15(22)24)27-14-11(16(25)26)5-2-6-21-14/h1-7,12H,8H2,(H,25,26)
InChIKeyDBBGNZNRWGZZSC-UHFFFAOYSA-N
XLogP3.22
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid
CID 2973800
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
2-[(2-Oxo-2-phenylethyl)thio]nicotinic acid
CID 2046224
2-[(4-Nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 673235
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757322
2-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-nicotinic acid
CID 644588
2-(4-Methyl-benzylsulfanyl)-nicotinic acid
CID 757777

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2873767) is 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is DBBGNZNRWGZZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O4S/c18-17(19,20)9-3-1-4-10(7-9)22-13(23)8-12(15(22)24)27-14-11(16(25)26)5-2-6-21-14/h1-7,12H,8H2,(H,25,26).
What are the key properties of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 396.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2873767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).