2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide

C28H22FN3O2S — CID 3165904

About 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 3165904) has the molecular formula C28H22FN3O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 3165904
• Molecular Formula: C28H22FN3O2S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.14
• IUPAC Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccc(F)cc3)c2C#N)cc1
• InChI: InChI=1S/C28H22FN3O2S/c1-18-3-5-20(6-4-18)26-15-24(19-7-13-23(34-2)14-8-19)25(16-30)28(32-26)35-17-27(33)31-22-11-9-21(29)10-12-22/h3-15H,17H2,1-2H3,(H,31,33)
• InChIKey: MXWLWDXBDAJGQU-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 3165904) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccc(F)cc3)c2C#N)cc1.

What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The InChIKey is MXWLWDXBDAJGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2S/c1-18-3-5-20(6-4-18)26-15-24(19-7-13-23(34-2)14-8-19)25(16-30)28(32-26)35-17-27(33)31-22-11-9-21(29)10-12-22/h3-15H,17H2,1-2H3,(H,31,33).

What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?

2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 483.57 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3165904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).