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

C21H28F3N5O5 — CID 155842634

IUPAC8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2nncn2nc1N1CC2(C1)OCCC2CCOCC1CCOCC1
InChIInChI=1S/C19H27N5O3.C2HF3O2/c1-2-18(22-24-14-20-21-17(1)24)23-12-19(13-23)16(6-10-27-19)5-9-26-11-15-3-7-25-8-4-15;3-2(4,5)1(6)7/h1-2,14-16H,3-13H2;(H,6,7)
InChIKeyUIPQIMRUZCAOHF-UHFFFAOYSA-N
MW487.48 g/mol
LogP2.19
Rot. Bonds6

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

8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155842634) has the molecular formula C21H28F3N5O5 and a molecular weight of 487.48 g/mol. Its IUPAC name is 8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155842634
Molecular FormulaC21H28F3N5O5
Molecular Weight487.48 g/mol
Exact Mass487.20
IUPAC Name8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2nncn2nc1N1CC2(C1)OCCC2CCOCC1CCOCC1
InChIInChI=1S/C19H27N5O3.C2HF3O2/c1-2-18(22-24-14-20-21-17(1)24)23-12-19(13-23)16(6-10-27-19)5-9-26-11-15-3-7-25-8-4-15;3-2(4,5)1(6)7/h1-2,14-16H,3-13H2;(H,6,7)
InChIKeyUIPQIMRUZCAOHF-UHFFFAOYSA-N
XLogP2.19
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155842634) is 8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc2nncn2nc1N1CC2(C1)OCCC2CCOCC1CCOCC1.
What is the InChIKey of 8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is UIPQIMRUZCAOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3.C2HF3O2/c1-2-18(22-24-14-20-21-17(1)24)23-12-19(13-23)16(6-10-27-19)5-9-26-11-15-3-7-25-8-4-15;3-2(4,5)1(6)7/h1-2,14-16H,3-13H2;(H,6,7).
What are the key properties of 8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 487.48 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(oxan-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).