N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N6O5 — CID 155848402

About N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848402) has the molecular formula C21H28F6N6O5 and a molecular weight of 558.48 g/mol. Its IUPAC name is N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848402
• Molecular Formula: C21H28F6N6O5
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.20
• IUPAC Name: N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)CC1CCC2(CN(c3ccc4nncn4n3)C2)OC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N6O.2C2HF3O2/c1-3-21(4-2)9-14-7-8-17(24-10-14)11-22(12-17)16-6-5-15-19-18-13-23(15)20-16;2*3-2(4,5)1(6)7/h5-6,13-14H,3-4,7-12H2,1-2H3;2*(H,6,7)
• InChIKey: RCWANHQTGGUUFV-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 133.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155848402) is N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CC1CCC2(CN(c3ccc4nncn4n3)C2)OC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RCWANHQTGGUUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O.2C2HF3O2/c1-3-21(4-2)9-14-7-8-17(24-10-14)11-22(12-17)16-6-5-15-19-18-13-23(15)20-16;2*3-2(4,5)1(6)7/h5-6,13-14H,3-4,7-12H2,1-2H3;2*(H,6,7).

What are the key properties of N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).