2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide

C24H30F3N7O5 — CID 174047458

About 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide

2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide (PubChem CID 174047458) has the molecular formula C24H30F3N7O5 and a molecular weight of 553.54 g/mol. Its IUPAC name is 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide.

Molecular Properties

• Compound Name: 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide
• PubChem CID: 174047458
• Molecular Formula: C24H30F3N7O5
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.23
• IUPAC Name: 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide
• SMILES: NN=C(/C=N/CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1)C(=O)NCC(CO)CO
• InChI: InChI=1S/C24H30F3N7O5/c25-24(26,27)39-19-6-3-4-16(10-19)11-22(37)31-21-8-7-18(33-34-21)5-1-2-9-29-13-20(32-28)23(38)30-12-17(14-35)15-36/h3-4,6-8,10,13,17,35-36H,1-2,5,9,11-12,14-15,28H2,(H,30,38)(H,31,34,37)/b29-13+,32-20?
• InChIKey: VNWUEJXUYGKJIW-LFZYAUFPSA-N
• XLogP: 0.98
• TPSA: 184.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide?

The IUPAC name of 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide (CID 174047458) is 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide.

What is the SMILES notation for 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide?

The canonical SMILES for 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide is NN=C(/C=N/CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1)C(=O)NCC(CO)CO.

What is the InChIKey of 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide?

The InChIKey is VNWUEJXUYGKJIW-LFZYAUFPSA-N. The full InChI is InChI=1S/C24H30F3N7O5/c25-24(26,27)39-19-6-3-4-16(10-19)11-22(37)31-21-8-7-18(33-34-21)5-1-2-9-29-13-20(32-28)23(38)30-12-17(14-35)15-36/h3-4,6-8,10,13,17,35-36H,1-2,5,9,11-12,14-15,28H2,(H,30,38)(H,31,34,37)/b29-13+,32-20?.

What are the key properties of 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide?

2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide has a molecular weight of 553.54 g/mol, XLogP of 0.98, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide is sourced from PubChem (CID 174047458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).