(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide

C29H34FN5O2S — CID 143965480

About (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide

(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide (PubChem CID 143965480) has the molecular formula C29H34FN5O2S and a molecular weight of 535.69 g/mol. Its IUPAC name is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide
• PubChem CID: 143965480
• Molecular Formula: C29H34FN5O2S
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.24
• IUPAC Name: (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide
• SMILES: C=Cc1c(/C(=C\C)C(=O)NCc2ccc(S(=O)N(C)C3CCN(C)CC3)cc2)cnn1-c1ccc(F)cc1
• InChI: InChI=1S/C29H34FN5O2S/c1-5-26(27-20-32-35(28(27)6-2)24-11-9-22(30)10-12-24)29(36)31-19-21-7-13-25(14-8-21)38(37)34(4)23-15-17-33(3)18-16-23/h5-14,20,23H,2,15-19H2,1,3-4H3,(H,31,36)/b26-5+
• InChIKey: PIBRVSYJSHPGFF-MBAGFTIUSA-N
• XLogP: 4.42
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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 (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide?

The IUPAC name of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide (CID 143965480) is (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide.

What is the SMILES notation for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide?

The canonical SMILES for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide is C=Cc1c(/C(=C\C)C(=O)NCc2ccc(S(=O)N(C)C3CCN(C)CC3)cc2)cnn1-c1ccc(F)cc1.

What is the InChIKey of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide?

The InChIKey is PIBRVSYJSHPGFF-MBAGFTIUSA-N. The full InChI is InChI=1S/C29H34FN5O2S/c1-5-26(27-20-32-35(28(27)6-2)24-11-9-22(30)10-12-24)29(36)31-19-21-7-13-25(14-8-21)38(37)34(4)23-15-17-33(3)18-16-23/h5-14,20,23H,2,15-19H2,1,3-4H3,(H,31,36)/b26-5+.

What are the key properties of (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide?

(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide has a molecular weight of 535.69 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide is sourced from PubChem (CID 143965480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).