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

C27H26F3N7O2 — CID 155775586

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

[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 155775586) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 155775586
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate
• SMILES: CN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ccc5c(cnn5C)c4)cc3OC(=O)C(F)(F)F)nn1)C2
• InChI: InChI=1S/C27H26F3N7O2/c1-35-9-7-26(8-10-35)15-37(16-26)25-31-14-21(33-34-25)20-5-3-18(12-23(20)39-24(38)27(28,29)30)17-4-6-22-19(11-17)13-32-36(22)2/h3-6,11-14H,7-10,15-16H2,1-2H3
• InChIKey: URTWRZNTVBCCKI-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 89.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 155775586) is [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate is CN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ccc5c(cnn5C)c4)cc3OC(=O)C(F)(F)F)nn1)C2.

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

The InChIKey is URTWRZNTVBCCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-35-9-7-26(8-10-35)15-37(16-26)25-31-14-21(33-34-25)20-5-3-18(12-23(20)39-24(38)27(28,29)30)17-4-6-22-19(11-17)13-32-36(22)2/h3-6,11-14H,7-10,15-16H2,1-2H3.

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

[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 537.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155775586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).