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

C20H22F3NO3S — CID 67133469

IUPAC2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2CCOC2)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C20H22F3NO3S/c21-16-5-3-15(4-6-16)20(22,23)8-11-28-18-17(19(25)26)2-1-9-24(18)12-14-7-10-27-13-14/h1-6,9,14,18H,7-8,10-13H2,(H,25,26)
InChIKeyQWZYPBBFJWKLPS-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.24
Rot. Bonds8

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

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67133469) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid
PubChem CID67133469
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2CCOC2)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C20H22F3NO3S/c21-16-5-3-15(4-6-16)20(22,23)8-11-28-18-17(19(25)26)2-1-9-24(18)12-14-7-10-27-13-14/h1-6,9,14,18H,7-8,10-13H2,(H,25,26)
InChIKeyQWZYPBBFJWKLPS-UHFFFAOYSA-N
XLogP4.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid (CID 67133469) is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(CC2CCOC2)C1SCCC(F)(F)c1ccc(F)cc1.
What is the InChIKey of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is QWZYPBBFJWKLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c21-16-5-3-15(4-6-16)20(22,23)8-11-28-18-17(19(25)26)2-1-9-24(18)12-14-7-10-27-13-14/h1-6,9,14,18H,7-8,10-13H2,(H,25,26).
What are the key properties of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid?
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 413.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).