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

C22H22FNO2S — CID 67133751

IUPAC1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2ccccc2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H22FNO2S/c23-19-12-10-17(11-13-19)8-5-15-27-21-20(22(25)26)9-4-14-24(21)16-18-6-2-1-3-7-18/h1-4,6-7,9-14,21H,5,8,15-16H2,(H,25,26)
InChIKeyBOEDTUQJOLSDAO-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.86
Rot. Bonds8

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

1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133751) has the molecular formula C22H22FNO2S and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133751
Molecular FormulaC22H22FNO2S
Molecular Weight383.49 g/mol
Exact Mass383.14
IUPAC Name1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2ccccc2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H22FNO2S/c23-19-12-10-17(11-13-19)8-5-15-27-21-20(22(25)26)9-4-14-24(21)16-18-6-2-1-3-7-18/h1-4,6-7,9-14,21H,5,8,15-16H2,(H,25,26)
InChIKeyBOEDTUQJOLSDAO-UHFFFAOYSA-N
XLogP4.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.86
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
2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid
CID 67133467
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-[(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-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67133566
2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
CID 67133580

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133751) is 1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(Cc2ccccc2)C1SCCCc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is BOEDTUQJOLSDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO2S/c23-19-12-10-17(11-13-19)8-5-15-27-21-20(22(25)26)9-4-14-24(21)16-18-6-2-1-3-7-18/h1-4,6-7,9-14,21H,5,8,15-16H2,(H,25,26).
What are the key properties of 1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).