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

C22H19F4NO2S — CID 67133655

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

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133655) has the molecular formula C22H19F4NO2S and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid
• PubChem CID: 67133655
• Molecular Formula: C22H19F4NO2S
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.11
• IUPAC Name: 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid
• SMILES: O=C(O)C1=CC=CN(Cc2ccc(F)cc2)C1SCCC(F)(F)c1ccc(F)cc1
• InChI: InChI=1S/C22H19F4NO2S/c23-17-7-3-15(4-8-17)14-27-12-1-2-19(21(28)29)20(27)30-13-11-22(25,26)16-5-9-18(24)10-6-16/h1-10,12,20H,11,13-14H2,(H,28,29)
• InChIKey: QFVBBWDGTTZBPR-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid (CID 67133655) is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(Cc2ccc(F)cc2)C1SCCC(F)(F)c1ccc(F)cc1.

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

The InChIKey is QFVBBWDGTTZBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO2S/c23-17-7-3-15(4-8-17)14-27-12-1-2-19(21(28)29)20(27)30-13-11-22(25,26)16-5-9-18(24)10-6-16/h1-10,12,20H,11,13-14H2,(H,28,29).

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

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 437.46 g/mol, XLogP of 5.55, 8 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-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).