2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid

C20H23F4NO2S — CID 67133475

IUPAC2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
SMILESCC(C)CCN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23F4NO2S/c1-13(2)7-10-25-9-3-4-15(19(26)27)18(25)28-11-8-20(23,24)14-5-6-16(21)17(22)12-14/h3-6,9,12-13,18H,7-8,10-11H2,1-2H3,(H,26,27)
InChIKeyNZWWPVVBZIDGFE-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.39
Rot. Bonds9

About 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid

2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67133475) has the molecular formula C20H23F4NO2S and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
PubChem CID67133475
Molecular FormulaC20H23F4NO2S
Molecular Weight417.47 g/mol
Exact Mass417.14
IUPAC Name2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
SMILESCC(C)CCN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23F4NO2S/c1-13(2)7-10-25-9-3-4-15(19(26)27)18(25)28-11-8-20(23,24)14-5-6-16(21)17(22)12-14/h3-6,9,12-13,18H,7-8,10-11H2,1-2H3,(H,26,27)
InChIKeyNZWWPVVBZIDGFE-UHFFFAOYSA-N
XLogP5.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid (CID 67133475) is 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid is CC(C)CCN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is NZWWPVVBZIDGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4NO2S/c1-13(2)7-10-25-9-3-4-15(19(26)27)18(25)28-11-8-20(23,24)14-5-6-16(21)17(22)12-14/h3-6,9,12-13,18H,7-8,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid?
2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).