2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid

C23H23F2NO2S — CID 67133913

IUPAC2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid
SMILESCC(CCc1ccc(F)cc1)SC1C(C(=O)O)=CC=CN1Cc1ccc(F)cc1
InChIInChI=1S/C23H23F2NO2S/c1-16(4-5-17-6-10-19(24)11-7-17)29-22-21(23(27)28)3-2-14-26(22)15-18-8-12-20(25)13-9-18/h2-3,6-14,16,22H,4-5,15H2,1H3,(H,27,28)
InChIKeyDXACOIQMBUPUGR-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.39
Rot. Bonds8

About 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid

2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133913) has the molecular formula C23H23F2NO2S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133913
Molecular FormulaC23H23F2NO2S
Molecular Weight415.51 g/mol
Exact Mass415.14
IUPAC Name2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid
SMILESCC(CCc1ccc(F)cc1)SC1C(C(=O)O)=CC=CN1Cc1ccc(F)cc1
InChIInChI=1S/C23H23F2NO2S/c1-16(4-5-17-6-10-19(24)11-7-17)29-22-21(23(27)28)3-2-14-26(22)15-18-8-12-20(25)13-9-18/h2-3,6-14,16,22H,4-5,15H2,1H3,(H,27,28)
InChIKeyDXACOIQMBUPUGR-UHFFFAOYSA-N
XLogP5.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(Acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid
CID 57305703
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
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid
CID 67133549
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 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid (CID 67133913) is 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid is CC(CCc1ccc(F)cc1)SC1C(C(=O)O)=CC=CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is DXACOIQMBUPUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO2S/c1-16(4-5-17-6-10-19(24)11-7-17)29-22-21(23(27)28)3-2-14-26(22)15-18-8-12-20(25)13-9-18/h2-3,6-14,16,22H,4-5,15H2,1H3,(H,27,28).
What are the key properties of 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid?
2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 415.51 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).