8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C20H26F3N5O5 — CID 155829251

IUPAC8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2nncn2nc1N1CC2(CC(OCC3CCOCC3)CCO2)C1
InChIInChI=1S/C18H25N5O3.C2HF3O2/c1-2-17(21-23-13-19-20-16(1)23)22-11-18(12-22)9-15(5-8-26-18)25-10-14-3-6-24-7-4-14;3-2(4,5)1(6)7/h1-2,13-15H,3-12H2;(H,6,7)
InChIKeyZFWRLNXVNYPMRD-UHFFFAOYSA-N
MW473.45 g/mol
LogP1.94
Rot. Bonds4

About 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155829251) has the molecular formula C20H26F3N5O5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155829251
Molecular FormulaC20H26F3N5O5
Molecular Weight473.45 g/mol
Exact Mass473.19
IUPAC Name8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2nncn2nc1N1CC2(CC(OCC3CCOCC3)CCO2)C1
InChIInChI=1S/C18H25N5O3.C2HF3O2/c1-2-17(21-23-13-19-20-16(1)23)22-11-18(12-22)9-15(5-8-26-18)25-10-14-3-6-24-7-4-14;3-2(4,5)1(6)7/h1-2,13-15H,3-12H2;(H,6,7)
InChIKeyZFWRLNXVNYPMRD-UHFFFAOYSA-N
XLogP1.94
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Cyclohexyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 24580417
(1-Ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 55477030
Oxan-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 133876720
N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826209
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
7-(Piperidin-1-ylmethyl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155831514
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
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
8-Methoxy-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155842710
6-[8-(Cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 155847055
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
2-(2-Methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155850642

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155829251) is 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc2nncn2nc1N1CC2(CC(OCC3CCOCC3)CCO2)C1.
What is the InChIKey of 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is ZFWRLNXVNYPMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3.C2HF3O2/c1-2-17(21-23-13-19-20-16(1)23)22-11-18(12-22)9-15(5-8-26-18)25-10-14-3-6-24-7-4-14;3-2(4,5)1(6)7/h1-2,13-15H,3-12H2;(H,6,7).
What are the key properties of 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 473.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-ylmethoxy)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).