1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

C26H27F3N6O2 — CID 155770074

About 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (PubChem CID 155770074) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
• PubChem CID: 155770074
• Molecular Formula: C26H27F3N6O2
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
• SMILES: CC(=O)N1CC2CCC1CN2c1ccc(CNc2ccc(OCc3ccc(C(F)(F)F)nc3)nn2)cc1
• InChI: InChI=1S/C26H27F3N6O2/c1-17(36)34-14-22-8-7-21(34)15-35(22)20-5-2-18(3-6-20)12-31-24-10-11-25(33-32-24)37-16-19-4-9-23(30-13-19)26(27,28)29/h2-6,9-11,13,21-22H,7-8,12,14-16H2,1H3,(H,31,32)
• InChIKey: ZPXSUPDVIAPDMY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?

The IUPAC name of 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (CID 155770074) is 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.

What is the SMILES notation for 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?

The canonical SMILES for 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is CC(=O)N1CC2CCC1CN2c1ccc(CNc2ccc(OCc3ccc(C(F)(F)F)nc3)nn2)cc1.

What is the InChIKey of 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?

The InChIKey is ZPXSUPDVIAPDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-17(36)34-14-22-8-7-21(34)15-35(22)20-5-2-18(3-6-20)12-31-24-10-11-25(33-32-24)37-16-19-4-9-23(30-13-19)26(27,28)29/h2-6,9-11,13,21-22H,7-8,12,14-16H2,1H3,(H,31,32).

What are the key properties of 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?

1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone has a molecular weight of 512.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is sourced from PubChem (CID 155770074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).