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

C21H26FNO3S — CID 67133555

IUPAC1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESCC(C)(C)C(=O)CN1C=CC=C(C(=O)O)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO3S/c1-21(2,3)18(24)14-23-12-4-7-17(20(25)26)19(23)27-13-5-6-15-8-10-16(22)11-9-15/h4,7-12,19H,5-6,13-14H2,1-3H3,(H,25,26)
InChIKeyJLPZUGQABLAIPL-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.27
Rot. Bonds8

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

1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133555) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133555
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESCC(C)(C)C(=O)CN1C=CC=C(C(=O)O)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO3S/c1-21(2,3)18(24)14-23-12-4-7-17(20(25)26)19(23)27-13-5-6-15-8-10-16(22)11-9-15/h4,7-12,19H,5-6,13-14H2,1-3H3,(H,25,26)
InChIKeyJLPZUGQABLAIPL-UHFFFAOYSA-N
XLogP4.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
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
1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133493
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid
CID 67133549
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
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
CID 67133591
1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid
CID 67133636

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133555) is 1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is CC(C)(C)C(=O)CN1C=CC=C(C(=O)O)C1SCCCc1ccc(F)cc1.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is JLPZUGQABLAIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-21(2,3)18(24)14-23-12-4-7-17(20(25)26)19(23)27-13-5-6-15-8-10-16(22)11-9-15/h4,7-12,19H,5-6,13-14H2,1-3H3,(H,25,26).
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 391.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).