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

C21H28F3N5O4 — CID 155834880

IUPAC8-[2-(cyclopentylmethoxy)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)OCCC2CCOCC1CCCC1
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-2-4-15(3-1)11-25-9-7-16-8-10-26-19(16)12-23(13-19)18-6-5-17-21-20-14-24(17)22-18;3-2(4,5)1(6)7/h5-6,14-16H,1-4,7-13H2;(H,6,7)
InChIKeyRKMSPBUDWZHSFP-UHFFFAOYSA-N
MW471.48 g/mol
LogP2.95
Rot. Bonds6

About 8-[2-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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 155834880) has the molecular formula C21H28F3N5O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 8-[2-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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 CID155834880
Molecular FormulaC21H28F3N5O4
Molecular Weight471.48 g/mol
Exact Mass471.21
IUPAC Name8-[2-(cyclopentylmethoxy)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)OCCC2CCOCC1CCCC1
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-2-4-15(3-1)11-25-9-7-16-8-10-26-19(16)12-23(13-19)18-6-5-17-21-20-14-24(17)22-18;3-2(4,5)1(6)7/h5-6,14-16H,1-4,7-13H2;(H,6,7)
InChIKeyRKMSPBUDWZHSFP-UHFFFAOYSA-N
XLogP2.95
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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 155834880) is 8-[2-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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)OCCC2CCOCC1CCCC1.
What is the InChIKey of 8-[2-(cyclopentylmethoxy)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 RKMSPBUDWZHSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.C2HF3O2/c1-2-4-15(3-1)11-25-9-7-16-8-10-26-19(16)12-23(13-19)18-6-5-17-21-20-14-24(17)22-18;3-2(4,5)1(6)7/h5-6,14-16H,1-4,7-13H2;(H,6,7).
What are the key properties of 8-[2-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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 471.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopentylmethoxy)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 155834880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).