8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H26ClF3N8 — CID 167389882

About 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167389882) has the molecular formula C25H26ClF3N8 and a molecular weight of 530.99 g/mol. Its IUPAC name is 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 167389882
• Molecular Formula: C25H26ClF3N8
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.19
• IUPAC Name: 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1cncc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CC(C(F)(F)F)C2)C4)C3)n1
• InChI: InChI=1S/C25H26ClF3N8/c1-15-7-30-8-21(31-15)35-11-24(12-35)13-36(14-24)23-33-32-22-10-34(19-5-17(6-19)25(27,28)29)9-16-4-18(26)2-3-20(16)37(22)23/h2-4,7-8,17,19H,5-6,9-14H2,1H3
• InChIKey: QLGIPMMRODRKNE-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 66.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167389882) is 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1cncc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CC(C(F)(F)F)C2)C4)C3)n1.

What is the InChIKey of 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is QLGIPMMRODRKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N8/c1-15-7-30-8-21(31-15)35-11-24(12-35)13-36(14-24)23-33-32-22-10-34(19-5-17(6-19)25(27,28)29)9-16-4-18(26)2-3-20(16)37(22)23/h2-4,7-8,17,19H,5-6,9-14H2,1H3.

What are the key properties of 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 530.99 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167389882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).