1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid

C22H20F3NO2S — CID 67133493

IUPAC1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2ccc(F)c(F)c2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H20F3NO2S/c23-17-8-5-15(6-9-17)3-2-12-29-21-18(22(27)28)4-1-11-26(21)14-16-7-10-19(24)20(25)13-16/h1,4-11,13,21H,2-3,12,14H2,(H,27,28)
InChIKeyWXUFSROGKKWTJL-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.14
Rot. Bonds8

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

1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133493) has the molecular formula C22H20F3NO2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133493
Molecular FormulaC22H20F3NO2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2ccc(F)c(F)c2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H20F3NO2S/c23-17-8-5-15(6-9-17)3-2-12-29-21-18(22(27)28)4-1-11-26(21)14-16-7-10-19(24)20(25)13-16/h1,4-11,13,21H,2-3,12,14H2,(H,27,28)
InChIKeyWXUFSROGKKWTJL-UHFFFAOYSA-N
XLogP5.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.14
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-Benzyl-4-(3,4-difluoro-phenyl)-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 58312687
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
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67133469
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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133493) is 1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(Cc2ccc(F)c(F)c2)C1SCCCc1ccc(F)cc1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is WXUFSROGKKWTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2S/c23-17-8-5-15(6-9-17)3-2-12-29-21-18(22(27)28)4-1-11-26(21)14-16-7-10-19(24)20(25)13-16/h1,4-11,13,21H,2-3,12,14H2,(H,27,28).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 419.47 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).