6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile

C26H22F2N2O2S — CID 19565006

About 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile

6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile (PubChem CID 19565006) has the molecular formula C26H22F2N2O2S and a molecular weight of 464.54 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 19565006
• Molecular Formula: C26H22F2N2O2S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.14
• IUPAC Name: 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1CSc1nc(C(F)F)cc(C)c1C#N
• InChI: InChI=1S/C26H22F2N2O2S/c1-16-4-8-19(9-5-16)23(31)10-6-18-7-11-24(32-3)20(13-18)15-33-26-21(14-29)17(2)12-22(30-26)25(27)28/h4-13,25H,15H2,1-3H3/b10-6+
• InChIKey: AEWJHEODYFVNQB-UXBLZVDNSA-N
• XLogP: 6.70
• TPSA: 62.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile (CID 19565006) is 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile is COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1CSc1nc(C(F)F)cc(C)c1C#N.

What is the InChIKey of 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile?

The InChIKey is AEWJHEODYFVNQB-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H22F2N2O2S/c1-16-4-8-19(9-5-16)23(31)10-6-18-7-11-24(32-3)20(13-18)15-33-26-21(14-29)17(2)12-22(30-26)25(27)28/h4-13,25H,15H2,1-3H3/b10-6+.

What are the key properties of 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile?

6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 464.54 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 19565006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).