8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C23H24F6N6O6 — CID 155854664

About 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854664) has the molecular formula C23H24F6N6O6 and a molecular weight of 594.47 g/mol. Its IUPAC name is 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854664
• Molecular Formula: C23H24F6N6O6
• Molecular Weight: 594.47 g/mol
• Exact Mass: 594.17
• IUPAC Name: 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COCCC2CCOC23CN(c2ccc4nncn4n2)C3)ccn1
• InChI: InChI=1S/C19H22N6O2.2C2HF3O2/c1-2-18(23-25-14-21-22-17(1)25)24-12-19(13-24)16(6-10-27-19)5-9-26-11-15-3-7-20-8-4-15;2*3-2(4,5)1(6)7/h1-4,7-8,14,16H,5-6,9-13H2;2*(H,6,7)
• InChIKey: QMPPPWSNVDWOGA-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 152.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.47
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155854664) is 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COCCC2CCOC23CN(c2ccc4nncn4n2)C3)ccn1.

What is the InChIKey of 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QMPPPWSNVDWOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2.2C2HF3O2/c1-2-18(23-25-14-21-22-17(1)25)24-12-19(13-24)16(6-10-27-19)5-9-26-11-15-3-7-20-8-4-15;2*3-2(4,5)1(6)7/h1-4,7-8,14,16H,5-6,9-13H2;2*(H,6,7).

What are the key properties of 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 594.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).