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

C23H20F2N4O2S — CID 19565374

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

6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile (PubChem CID 19565374) has the molecular formula C23H20F2N4O2S and a molecular weight of 454.50 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 19565374
• Molecular Formula: C23H20F2N4O2S
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.13
• IUPAC Name: 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C/C(=O)c2ccn(C)n2)cc1CSc1nc(C(F)F)cc(C)c1C#N
• InChI: InChI=1S/C23H20F2N4O2S/c1-14-10-19(22(24)25)27-23(17(14)12-26)32-13-16-11-15(5-7-21(16)31-3)4-6-20(30)18-8-9-29(2)28-18/h4-11,22H,13H2,1-3H3/b6-4+
• InChIKey: MRMYSOPTOVUXTC-GQCTYLIASA-N
• XLogP: 5.13
• TPSA: 80.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile (CID 19565374) is 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile is COc1ccc(/C=C/C(=O)c2ccn(C)n2)cc1CSc1nc(C(F)F)cc(C)c1C#N.

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

The InChIKey is MRMYSOPTOVUXTC-GQCTYLIASA-N. The full InChI is InChI=1S/C23H20F2N4O2S/c1-14-10-19(22(24)25)27-23(17(14)12-26)32-13-16-11-15(5-7-21(16)31-3)4-6-20(30)18-8-9-29(2)28-18/h4-11,22H,13H2,1-3H3/b6-4+.

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

6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 454.50 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 19565374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).