3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide

C28H19F4N3O2S — CID 23775235

About 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide

3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide (PubChem CID 23775235) has the molecular formula C28H19F4N3O2S and a molecular weight of 537.54 g/mol. Its IUPAC name is 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
• PubChem CID: 23775235
• Molecular Formula: C28H19F4N3O2S
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.11
• IUPAC Name: 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3c(F)c(F)cc(F)c3F)c2C#N)cc1
• InChI: InChI=1S/C28H19F4N3O2S/c1-37-18-9-7-16(8-10-18)19-13-23(17-5-3-2-4-6-17)34-28(20(19)15-33)38-12-11-24(36)35-27-25(31)21(29)14-22(30)26(27)32/h2-10,13-14H,11-12H2,1H3,(H,35,36)
• InChIKey: KAMRJVIFKHHVAZ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	6.97
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?

The IUPAC name of 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide (CID 23775235) is 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide.

What is the SMILES notation for 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?

The canonical SMILES for 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3c(F)c(F)cc(F)c3F)c2C#N)cc1.

What is the InChIKey of 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?

The InChIKey is KAMRJVIFKHHVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N3O2S/c1-37-18-9-7-16(8-10-18)19-13-23(17-5-3-2-4-6-17)34-28(20(19)15-33)38-12-11-24(36)35-27-25(31)21(29)14-22(30)26(27)32/h2-10,13-14H,11-12H2,1H3,(H,35,36).

What are the key properties of 3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?

3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide has a molecular weight of 537.54 g/mol, XLogP of 6.97, 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-(2,3,5,6-tetrafluorophenyl)propanamide is sourced from PubChem (CID 23775235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).