2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O6 — CID 155863812

About 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863812) has the molecular formula C22H26F6N4O6 and a molecular weight of 556.46 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155863812
• Molecular Formula: C22H26F6N4O6
• Molecular Weight: 556.46 g/mol
• Exact Mass: 556.18
• IUPAC Name: 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(CN2CC3(C2)OCCC3COc2ccccn2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N4O2.2C2HF3O2/c1-14-9-16(21(2)20-14)10-22-12-18(13-22)15(6-8-24-18)11-23-17-5-3-4-7-19-17;2*3-2(4,5)1(6)7/h3-5,7,9,15H,6,8,10-13H2,1-2H3;2*(H,6,7)
• InChIKey: WJRSWDRTUDZNJE-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155863812) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CN2CC3(C2)OCCC3COc2ccccn2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WJRSWDRTUDZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.2C2HF3O2/c1-14-9-16(21(2)20-14)10-22-12-18(13-22)15(6-8-24-18)11-23-17-5-3-4-7-19-17;2*3-2(4,5)1(6)7/h3-5,7,9,15H,6,8,10-13H2,1-2H3;2*(H,6,7).

What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).