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)

C22H28F6N6O5 — CID 155831514

About 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)

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) (PubChem CID 155831514) has the molecular formula C22H28F6N6O5 and a molecular weight of 570.49 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 155831514
• Molecular Formula: C22H28F6N6O5
• Molecular Weight: 570.49 g/mol
• Exact Mass: 570.20
• IUPAC Name: 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)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2nncn2nc1N1CC2(CCC(CN3CCCCC3)CO2)C1
• InChI: InChI=1S/C18H26N6O.2C2HF3O2/c1-2-8-22(9-3-1)10-15-6-7-18(25-11-15)12-23(13-18)17-5-4-16-20-19-14-24(16)21-17;2*3-2(4,5)1(6)7/h4-5,14-15H,1-3,6-13H2;2*(H,6,7)
• InChIKey: DNIIMINSTDDGSK-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 133.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2nncn2nc1N1CC2(CCC(CN3CCCCC3)CO2)C1.

What is the InChIKey of 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)?

The InChIKey is DNIIMINSTDDGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.2C2HF3O2/c1-2-8-22(9-3-1)10-15-6-7-18(25-11-15)12-23(13-18)17-5-4-16-20-19-14-24(16)21-17;2*3-2(4,5)1(6)7/h4-5,14-15H,1-3,6-13H2;2*(H,6,7).

What are the key properties of 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)?

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) has a molecular weight of 570.49 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 155831514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).