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

C19H24F6N6O5 — CID 155826303

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

N,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826303) has the molecular formula C19H24F6N6O5 and a molecular weight of 530.43 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826303
• Molecular Formula: C19H24F6N6O5
• Molecular Weight: 530.43 g/mol
• Exact Mass: 530.17
• IUPAC Name: N,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CC1CCC2(CN(c3ccc4nncn4n3)C2)OC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N6O.2C2HF3O2/c1-19(2)7-12-5-6-15(22-8-12)9-20(10-15)14-4-3-13-17-16-11-21(13)18-14;2*3-2(4,5)1(6)7/h3-4,11-12H,5-10H2,1-2H3;2*(H,6,7)
• InChIKey: LAOTYCZEXPDXCO-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 133.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 155826303) is N,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)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,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LAOTYCZEXPDXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O.2C2HF3O2/c1-19(2)7-12-5-6-15(22-8-12)9-20(10-15)14-4-3-13-17-16-11-21(13)18-14;2*3-2(4,5)1(6)7/h3-4,11-12H,5-10H2,1-2H3;2*(H,6,7).

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

N,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).