6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one

C24H28F3N7O2 — CID 123494570

About 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one

6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one (PubChem CID 123494570) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one
• PubChem CID: 123494570
• Molecular Formula: C24H28F3N7O2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.23
• IUPAC Name: 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one
• SMILES: Cn1nc(-c2cccc(NN)c2CO)cc(Nc2ccc(C3CCN(CC(F)(F)F)CC3)cn2)c1=O
• InChI: InChI=1S/C24H28F3N7O2/c1-33-23(36)21(11-20(32-33)17-3-2-4-19(31-28)18(17)13-35)30-22-6-5-16(12-29-22)15-7-9-34(10-8-15)14-24(25,26)27/h2-6,11-12,15,31,35H,7-10,13-14,28H2,1H3,(H,29,30)
• InChIKey: RHFOGFWAWHLUAO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 121.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one?

The IUPAC name of 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one (CID 123494570) is 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one.

What is the SMILES notation for 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one?

The canonical SMILES for 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one is Cn1nc(-c2cccc(NN)c2CO)cc(Nc2ccc(C3CCN(CC(F)(F)F)CC3)cn2)c1=O.

What is the InChIKey of 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one?

The InChIKey is RHFOGFWAWHLUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-33-23(36)21(11-20(32-33)17-3-2-4-19(31-28)18(17)13-35)30-22-6-5-16(12-29-22)15-7-9-34(10-8-15)14-24(25,26)27/h2-6,11-12,15,31,35H,7-10,13-14,28H2,1H3,(H,29,30).

What are the key properties of 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one?

6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one has a molecular weight of 503.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one is sourced from PubChem (CID 123494570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).