2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid

C24H24F3NO2S — CID 67134334

About 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67134334) has the molecular formula C24H24F3NO2S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid
• PubChem CID: 67134334
• Molecular Formula: C24H24F3NO2S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.15
• IUPAC Name: 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid
• SMILES: Cc1cc(C)cc(CN2C=CC=C(C(=O)O)C2SCCC(F)(F)c2ccc(F)cc2)c1
• InChI: InChI=1S/C24H24F3NO2S/c1-16-12-17(2)14-18(13-16)15-28-10-3-4-21(23(29)30)22(28)31-11-9-24(26,27)19-5-7-20(25)8-6-19/h3-8,10,12-14,22H,9,11,15H2,1-2H3,(H,29,30)
• InChIKey: BIEFOQGDIWABCN-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	6.02
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-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid?

The IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid (CID 67134334) is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid is Cc1cc(C)cc(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-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid?

The InChIKey is BIEFOQGDIWABCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO2S/c1-16-12-17(2)14-18(13-16)15-28-10-3-4-21(23(29)30)22(28)31-11-9-24(26,27)19-5-7-20(25)8-6-19/h3-8,10,12-14,22H,9,11,15H2,1-2H3,(H,29,30).

What are the key properties of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid?

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 447.52 g/mol, XLogP of 6.02, 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-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67134334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).