2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid

C24H26FNO2S — CID 67133467

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid
SMILESCc1ccccc1CCN1C=CC=C(C(=O)O)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C24H26FNO2S/c1-18-6-2-3-8-20(18)14-16-26-15-4-9-22(24(27)28)23(26)29-17-5-7-19-10-12-21(25)13-11-19/h2-4,6,8-13,15,23H,5,7,14,16-17H2,1H3,(H,27,28)
InChIKeyQMCHNJIGVAORAR-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.21
Rot. Bonds9

About 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid

2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133467) has the molecular formula C24H26FNO2S and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133467
Molecular FormulaC24H26FNO2S
Molecular Weight411.54 g/mol
Exact Mass411.17
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid
SMILESCc1ccccc1CCN1C=CC=C(C(=O)O)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C24H26FNO2S/c1-18-6-2-3-8-20(18)14-16-26-15-4-9-22(24(27)28)23(26)29-17-5-7-19-10-12-21(25)13-11-19/h2-4,6,8-13,15,23H,5,7,14,16-17H2,1H3,(H,27,28)
InChIKeyQMCHNJIGVAORAR-UHFFFAOYSA-N
XLogP5.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67132427
1-[(3,5-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133465
1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133473
2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
CID 67133475
2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid
CID 67133489
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133491
1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133493
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133528
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133553
1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133555
2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
CID 67133580
1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid
CID 67133582

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid (CID 67133467) is 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid is Cc1ccccc1CCN1C=CC=C(C(=O)O)C1SCCCc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is QMCHNJIGVAORAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO2S/c1-18-6-2-3-8-20(18)14-16-26-15-4-9-22(24(27)28)23(26)29-17-5-7-19-10-12-21(25)13-11-19/h2-4,6,8-13,15,23H,5,7,14,16-17H2,1H3,(H,27,28).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid?
2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).