1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C25H25F3N6O2 — CID 155770116

About 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 155770116) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-2-yl]ethanone
• PubChem CID: 155770116
• Molecular Formula: C25H25F3N6O2
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.20
• IUPAC Name: 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
• SMILES: CC(=O)N1CC2CC1CN2c1ccc(CNc2ccc(OCc3ccc(C(F)(F)F)nc3)nn2)cc1
• InChI: InChI=1S/C25H25F3N6O2/c1-16(35)33-13-21-10-20(33)14-34(21)19-5-2-17(3-6-19)11-30-23-8-9-24(32-31-23)36-15-18-4-7-22(29-12-18)25(26,27)28/h2-9,12,20-21H,10-11,13-15H2,1H3,(H,30,31)
• InChIKey: OSTXQRHYCAKNQV-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	3.89
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[2.2.1]heptan-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[2.2.1]heptan-2-yl]ethanone (CID 155770116) is 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-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[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2c1ccc(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[2.2.1]heptan-2-yl]ethanone?

The InChIKey is OSTXQRHYCAKNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-16(35)33-13-21-10-20(33)14-34(21)19-5-2-17(3-6-19)11-30-23-8-9-24(32-31-23)36-15-18-4-7-22(29-12-18)25(26,27)28/h2-9,12,20-21H,10-11,13-15H2,1H3,(H,30,31).

What are the key properties of 1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 498.51 g/mol, XLogP of 3.89, 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[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 155770116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).