(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide

C29H26ClFN8O2 — CID 88582283

About (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide

(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 88582283) has the molecular formula C29H26ClFN8O2 and a molecular weight of 573.03 g/mol. Its IUPAC name is (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide
• PubChem CID: 88582283
• Molecular Formula: C29H26ClFN8O2
• Molecular Weight: 573.03 g/mol
• Exact Mass: 572.19
• IUPAC Name: (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide
• SMILES: C=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@@H](Cc1ccc(F)cc1)c1cc(-c2ccc(N)cc2)c(=O)[nH]n1
• InChI: InChI=1S/C29H26ClFN8O2/c1-34-35-17-39(33)27-12-7-21(30)15-20(27)6-13-28(40)36-25(14-18-2-8-22(31)9-3-18)26-16-24(29(41)38-37-26)19-4-10-23(32)11-5-19/h2-13,15-17,25H,1,14,32-33H2,(H,36,40)(H,38,41)/b13-6+,35-17-/t25-/m0/s1
• InChIKey: LVJKQUJSEKNJEE-WEOICPSGSA-N
• XLogP: 4.25
• TPSA: 154.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.03
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide (CID 88582283) is (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide is C=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@@H](Cc1ccc(F)cc1)c1cc(-c2ccc(N)cc2)c(=O)[nH]n1.

What is the InChIKey of (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide?

The InChIKey is LVJKQUJSEKNJEE-WEOICPSGSA-N. The full InChI is InChI=1S/C29H26ClFN8O2/c1-34-35-17-39(33)27-12-7-21(30)15-20(27)6-13-28(40)36-25(14-18-2-8-22(31)9-3-18)26-16-24(29(41)38-37-26)19-4-10-23(32)11-5-19/h2-13,15-17,25H,1,14,32-33H2,(H,36,40)(H,38,41)/b13-6+,35-17-/t25-/m0/s1.

What are the key properties of (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide?

(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 573.03 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(1S)-1-[5-(4-aminophenyl)-6-oxo-1H-pyridazin-3-yl]-2-(4-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 88582283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).