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

C20H18F3NO2S2 — CID 67134260

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

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67134260) has the molecular formula C20H18F3NO2S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
• PubChem CID: 67134260
• Molecular Formula: C20H18F3NO2S2
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.07
• IUPAC Name: 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
• SMILES: O=C(O)C1=CC=CN(Cc2cccs2)C1SCCC(F)(F)c1ccc(F)cc1
• InChI: InChI=1S/C20H18F3NO2S2/c21-15-7-5-14(6-8-15)20(22,23)9-12-28-18-17(19(25)26)4-1-10-24(18)13-16-3-2-11-27-16/h1-8,10-11,18H,9,12-13H2,(H,25,26)
• InChIKey: WWDLJVGIFVMWNR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?

The IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (CID 67134260) is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(Cc2cccs2)C1SCCC(F)(F)c1ccc(F)cc1.

What is the InChIKey of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?

The InChIKey is WWDLJVGIFVMWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2S2/c21-15-7-5-14(6-8-15)20(22,23)9-12-28-18-17(19(25)26)4-1-10-24(18)13-16-3-2-11-27-16/h1-8,10-11,18H,9,12-13H2,(H,25,26).

What are the key properties of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 425.50 g/mol, XLogP of 5.47, 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-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67134260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).