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)

C22H28F6N6O5 — CID 155847055

About 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)

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) (PubChem CID 155847055) has the molecular formula C22H28F6N6O5 and a molecular weight of 570.49 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 155847055
• Molecular Formula: C22H28F6N6O5
• Molecular Weight: 570.49 g/mol
• Exact Mass: 570.20
• IUPAC Name: 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)
• SMILES: CN1CCC(COCC2CC2)CC12CN(c1ccc3nncn3n1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N6O.2C2HF3O2/c1-22-7-6-15(10-25-9-14-2-3-14)8-18(22)11-23(12-18)17-5-4-16-20-19-13-24(16)21-17;2*3-2(4,5)1(6)7/h4-5,13-15H,2-3,6-12H2,1H3;2*(H,6,7)
• InChIKey: OSKCBPWTYDBLLG-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 133.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CN1CCC(COCC2CC2)CC12CN(c1ccc3nncn3n1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 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)?

The InChIKey is OSKCBPWTYDBLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.2C2HF3O2/c1-22-7-6-15(10-25-9-14-2-3-14)8-18(22)11-23(12-18)17-5-4-16-20-19-13-24(16)21-17;2*3-2(4,5)1(6)7/h4-5,13-15H,2-3,6-12H2,1H3;2*(H,6,7).

What are the key properties of 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)?

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) has a molecular weight of 570.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 155847055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).