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

C23H22F3NO2S — CID 67134147

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

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67134147) has the molecular formula C23H22F3NO2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid
• PubChem CID: 67134147
• Molecular Formula: C23H22F3NO2S
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.13
• IUPAC Name: 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid
• SMILES: Cc1cccc(CN2C=CC=C(C(=O)O)C2SCCC(F)(F)c2ccc(F)cc2)c1
• InChI: InChI=1S/C23H22F3NO2S/c1-16-4-2-5-17(14-16)15-27-12-3-6-20(22(28)29)21(27)30-13-11-23(25,26)18-7-9-19(24)10-8-18/h2-10,12,14,21H,11,13,15H2,1H3,(H,28,29)
• InChIKey: DXLLTEADHDCOHQ-UHFFFAOYSA-N
• XLogP: 5.72
• 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	433.50
LogP ≤ 5	5.72
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-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid?

The IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid (CID 67134147) is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid is Cc1cccc(CN2C=CC=C(C(=O)O)C2SCCC(F)(F)c2ccc(F)cc2)c1.

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

The InChIKey is DXLLTEADHDCOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2S/c1-16-4-2-5-17(14-16)15-27-12-3-6-20(22(28)29)21(27)30-13-11-23(25,26)18-7-9-19(24)10-8-18/h2-10,12,14,21H,11,13,15H2,1H3,(H,28,29).

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

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 433.50 g/mol, XLogP of 5.72, 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-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67134147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).