2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C34H24F3N3O2S — CID 19559031

About 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 19559031) has the molecular formula C34H24F3N3O2S and a molecular weight of 595.65 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 19559031
• Molecular Formula: C34H24F3N3O2S
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.15
• IUPAC Name: 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C34H24F3N3O2S/c1-42-31-16-10-23(9-15-30(41)25-11-13-27(14-12-25)40-17-5-6-18-40)19-26(31)22-43-33-29(21-38)28(24-7-3-2-4-8-24)20-32(39-33)34(35,36)37/h2-20H,22H2,1H3/b15-9+
• InChIKey: YYKFIDBBQRTBJE-OQLLNIDSSA-N
• XLogP: 8.63
• TPSA: 67.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 19559031) is 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N.

What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is YYKFIDBBQRTBJE-OQLLNIDSSA-N. The full InChI is InChI=1S/C34H24F3N3O2S/c1-42-31-16-10-23(9-15-30(41)25-11-13-27(14-12-25)40-17-5-6-18-40)19-26(31)22-43-33-29(21-38)28(24-7-3-2-4-8-24)20-32(39-33)34(35,36)37/h2-20H,22H2,1H3/b15-9+.

What are the key properties of 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 595.65 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19559031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).