8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H27ClF3N7 — CID 137485710

About 8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485710) has the molecular formula C25H27ClF3N7 and a molecular weight of 517.99 g/mol. Its IUPAC name is 8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485710
• Molecular Formula: C25H27ClF3N7
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.20
• IUPAC Name: 8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1nccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C(C)(C)C(F)(F)F)C4)C2)C1
• InChI: InChI=1S/C25H27ClF3N7/c1-15-21(31-7-6-30-15)34-13-24(14-34)9-17(10-24)22-33-32-20-12-35(23(2,3)25(27,28)29)11-16-8-18(26)4-5-19(16)36(20)22/h4-8,17H,9-14H2,1-3H3
• InChIKey: ZFZJGMRLCQSTLB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485710) is 8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C(C)(C)C(F)(F)F)C4)C2)C1.

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

The InChIKey is ZFZJGMRLCQSTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7/c1-15-21(31-7-6-30-15)34-13-24(14-34)9-17(10-24)22-33-32-20-12-35(23(2,3)25(27,28)29)11-16-8-18(26)4-5-19(16)36(20)22/h4-8,17H,9-14H2,1-3H3.

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

8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 517.99 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).