2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)

C26H32F9N5O7 — CID 155851901

About 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)

2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155851901) has the molecular formula C26H32F9N5O7 and a molecular weight of 697.55 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851901
• Molecular Formula: C26H32F9N5O7
• Molecular Weight: 697.55 g/mol
• Exact Mass: 697.22
• IUPAC Name: 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(CN2CC3(CC(COc4ccccn4)CCN3C)C2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29N5O.3C2HF3O2/c1-16-10-18(24(3)22-16)12-25-14-20(15-25)11-17(7-9-23(20)2)13-26-19-6-4-5-8-21-19;3*3-2(4,5)1(6)7/h4-6,8,10,17H,7,9,11-15H2,1-3H3;3*(H,6,7)
• InChIKey: AIEGRSCHHLLHOH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) (CID 155851901) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) is Cc1cc(CN2CC3(CC(COc4ccccn4)CCN3C)C2)n(C)n1.O=C(O)C(F)(F)F.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]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is AIEGRSCHHLLHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.3C2HF3O2/c1-16-10-18(24(3)22-16)12-25-14-20(15-25)11-17(7-9-23(20)2)13-26-19-6-4-5-8-21-19;3*3-2(4,5)1(6)7/h4-6,8,10,17H,7,9,11-15H2,1-3H3;3*(H,6,7).

What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?

2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 697.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).