1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone

C24H25F3N6O3 — CID 146538582

About 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 146538582) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 146538582
• Molecular Formula: C24H25F3N6O3
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• IUPAC Name: 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(OC(F)(F)F)nc4)nn3)cc2)CC1
• InChI: InChI=1S/C24H25F3N6O3/c1-17(34)32-10-12-33(13-11-32)20-5-2-18(3-6-20)14-28-21-7-9-23(31-30-21)35-16-19-4-8-22(29-15-19)36-24(25,26)27/h2-9,15H,10-14,16H2,1H3,(H,28,30)
• InChIKey: JSUVAPSDLIBFIC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone (CID 146538582) is 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(OC(F)(F)F)nc4)nn3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?

The InChIKey is JSUVAPSDLIBFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-17(34)32-10-12-33(13-11-32)20-5-2-18(3-6-20)14-28-21-7-9-23(31-30-21)35-16-19-4-8-22(29-15-19)36-24(25,26)27/h2-9,15H,10-14,16H2,1H3,(H,28,30).

What are the key properties of 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 502.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[[6-[[6-(trifluoromethoxy)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146538582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).