4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H32F6N6O5 — CID 155836950

IUPAC4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(CC(C)C)CC12CCN(c1ccc3nncn3n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N6O.2C2HF3O2/c1-15(2)10-23-11-16(12-26-3)19(13-23)6-8-24(9-7-19)18-5-4-17-21-20-14-25(17)22-18;2*3-2(4,5)1(6)7/h4-5,14-16H,6-13H2,1-3H3;2*(H,6,7)
InChIKeyXALREIUGEXMWPW-UHFFFAOYSA-N
MW586.53 g/mol
LogP3.21
Rot. Bonds5

About 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836950) has the molecular formula C23H32F6N6O5 and a molecular weight of 586.53 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836950
Molecular FormulaC23H32F6N6O5
Molecular Weight586.53 g/mol
Exact Mass586.23
IUPAC Name4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(CC(C)C)CC12CCN(c1ccc3nncn3n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N6O.2C2HF3O2/c1-15(2)10-23-11-16(12-26-3)19(13-23)6-8-24(9-7-19)18-5-4-17-21-20-14-25(17)22-18;2*3-2(4,5)1(6)7/h4-5,14-16H,6-13H2,1-3H3;2*(H,6,7)
InChIKeyXALREIUGEXMWPW-UHFFFAOYSA-N
XLogP3.21
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155836950) is 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CN(CC(C)C)CC12CCN(c1ccc3nncn3n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XALREIUGEXMWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.2C2HF3O2/c1-15(2)10-23-11-16(12-26-3)19(13-23)6-8-24(9-7-19)18-5-4-17-21-20-14-25(17)22-18;2*3-2(4,5)1(6)7/h4-5,14-16H,6-13H2,1-3H3;2*(H,6,7).
What are the key properties of 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.53 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(2-methylpropyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).