[3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate

C23H23F3N6O4 — CID 155772391

About [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate

[3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 155772391) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 155772391
• Molecular Formula: C23H23F3N6O4
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.17
• IUPAC Name: [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate
• SMILES: Cc1ncc(-c2cc(O)c(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(OC(=O)C(F)(F)F)c2)o1
• InChI: InChI=1S/C23H23F3N6O4/c1-13-27-10-18(35-13)14-7-16(33)19(17(8-14)36-20(34)23(24,25)26)15-9-28-21(30-29-15)32-11-22(12-32)3-5-31(2)6-4-22/h7-10,33H,3-6,11-12H2,1-2H3
• InChIKey: YZSFWZGMYRYJHZ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 117.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 155772391) is [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate is Cc1ncc(-c2cc(O)c(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(OC(=O)C(F)(F)F)c2)o1.

What is the InChIKey of [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is YZSFWZGMYRYJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-13-27-10-18(35-13)14-7-16(33)19(17(8-14)36-20(34)23(24,25)26)15-9-28-21(30-29-15)32-11-22(12-32)3-5-31(2)6-4-22/h7-10,33H,3-6,11-12H2,1-2H3.

What are the key properties of [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate?

[3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 504.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155772391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).