2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid

C20H24F3NO2S — CID 67133591

IUPAC2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
SMILESCC(C)CCN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C20H24F3NO2S/c1-14(2)9-12-24-11-3-4-17(19(25)26)18(24)27-13-10-20(22,23)15-5-7-16(21)8-6-15/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,25,26)
InChIKeyXZQZVXWTGHTTTH-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.25
Rot. Bonds9

About 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67133591) has the molecular formula C20H24F3NO2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
PubChem CID67133591
Molecular FormulaC20H24F3NO2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
SMILESCC(C)CCN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C20H24F3NO2S/c1-14(2)9-12-24-11-3-4-17(19(25)26)18(24)27-13-10-20(22,23)15-5-7-16(21)8-6-15/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,25,26)
InChIKeyXZQZVXWTGHTTTH-UHFFFAOYSA-N
XLogP5.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid (CID 67133591) is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid is CC(C)CCN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)cc1.
What is the InChIKey of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is XZQZVXWTGHTTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO2S/c1-14(2)9-12-24-11-3-4-17(19(25)26)18(24)27-13-10-20(22,23)15-5-7-16(21)8-6-15/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 399.48 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).