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

C21H28FNO2S — CID 67133580

IUPAC2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
SMILESCC(C)CCN1C=CC=C(C(=O)O)C1SC(C)CCc1cccc(F)c1
InChIInChI=1S/C21H28FNO2S/c1-15(2)11-13-23-12-5-8-19(21(24)25)20(23)26-16(3)9-10-17-6-4-7-18(22)14-17/h4-8,12,14-16,20H,9-11,13H2,1-3H3,(H,24,25)
InChIKeyYVJFXJDAIWDOCT-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.09
Rot. Bonds9

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

2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67133580) has the molecular formula C21H28FNO2S and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
PubChem CID67133580
Molecular FormulaC21H28FNO2S
Molecular Weight377.53 g/mol
Exact Mass377.18
IUPAC Name2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
SMILESCC(C)CCN1C=CC=C(C(=O)O)C1SC(C)CCc1cccc(F)c1
InChIInChI=1S/C21H28FNO2S/c1-15(2)11-13-23-12-5-8-19(21(24)25)20(23)26-16(3)9-10-17-6-4-7-18(22)14-17/h4-8,12,14-16,20H,9-11,13H2,1-3H3,(H,24,25)
InChIKeyYVJFXJDAIWDOCT-UHFFFAOYSA-N
XLogP5.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid
CID 66971196
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid (CID 67133580) is 2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid is CC(C)CCN1C=CC=C(C(=O)O)C1SC(C)CCc1cccc(F)c1.
What is the InChIKey of 2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is YVJFXJDAIWDOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2S/c1-15(2)11-13-23-12-5-8-19(21(24)25)20(23)26-16(3)9-10-17-6-4-7-18(22)14-17/h4-8,12,14-16,20H,9-11,13H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 377.53 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).