(2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde

C32H36FN5O2 — CID 170283232

About (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde

(2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde (PubChem CID 170283232) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde.

Molecular Properties

• Compound Name: (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde
• PubChem CID: 170283232
• Molecular Formula: C32H36FN5O2
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.29
• IUPAC Name: (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde
• SMILES: C=CC(=O)N1CCN(/C(=N\C)N2N=C(C)C(c3ccccc3F)=C/C2=C(/C=O)c2ccccc2C(C)C)C(C)C1
• InChI: InChI=1S/C32H36FN5O2/c1-7-31(40)36-16-17-37(22(4)19-36)32(34-6)38-30(28(20-39)25-13-9-8-12-24(25)21(2)3)18-27(23(5)35-38)26-14-10-11-15-29(26)33/h7-15,18,20-22H,1,16-17,19H2,2-6H3/b30-28+,34-32+
• InChIKey: XMTMQQNQQATRDK-FBLANZBKSA-N
• XLogP: 5.34
• TPSA: 68.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde?

The IUPAC name of (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde (CID 170283232) is (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde.

What is the SMILES notation for (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde?

The canonical SMILES for (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde is C=CC(=O)N1CCN(/C(=N\C)N2N=C(C)C(c3ccccc3F)=C/C2=C(/C=O)c2ccccc2C(C)C)C(C)C1.

What is the InChIKey of (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde?

The InChIKey is XMTMQQNQQATRDK-FBLANZBKSA-N. The full InChI is InChI=1S/C32H36FN5O2/c1-7-31(40)36-16-17-37(22(4)19-36)32(34-6)38-30(28(20-39)25-13-9-8-12-24(25)21(2)3)18-27(23(5)35-38)26-14-10-11-15-29(26)33/h7-15,18,20-22H,1,16-17,19H2,2-6H3/b30-28+,34-32+.

What are the key properties of (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde?

(2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde has a molecular weight of 541.67 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-(2-fluorophenyl)-6-methyl-2-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]pyridazin-3-ylidene]-2-(2-propan-2-ylphenyl)acetaldehyde is sourced from PubChem (CID 170283232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).