3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide

C28H22FN3O2S — CID 23746064

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

3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 23746064) has the molecular formula C28H22FN3O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 23746064
• Molecular Formula: C28H22FN3O2S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.14
• IUPAC Name: 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccc(F)cc3)c2C#N)cc1
• InChI: InChI=1S/C28H22FN3O2S/c1-34-23-13-7-19(8-14-23)24-17-26(20-5-3-2-4-6-20)32-28(25(24)18-30)35-16-15-27(33)31-22-11-9-21(29)10-12-22/h2-14,17H,15-16H2,1H3,(H,31,33)
• InChIKey: LMRWWYPJSKAWNI-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	6.56
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 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 23746064) is 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccc(F)cc3)c2C#N)cc1.

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

The InChIKey is LMRWWYPJSKAWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2S/c1-34-23-13-7-19(8-14-23)24-17-26(20-5-3-2-4-6-20)32-28(25(24)18-30)35-16-15-27(33)31-22-11-9-21(29)10-12-22/h2-14,17H,15-16H2,1H3,(H,31,33).

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

3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 483.57 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 23746064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).