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

C26H28ClF2N7 — CID 137485544

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

8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485544) has the molecular formula C26H28ClF2N7 and a molecular weight of 512.01 g/mol. Its IUPAC name is 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485544
• Molecular Formula: C26H28ClF2N7
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.21
• IUPAC Name: 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1nccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)C3CC3)C4)C2)C1
• InChI: InChI=1S/C26H28ClF2N7/c1-16-23(31-7-6-30-16)35-13-25(14-35)9-18(10-25)24-33-32-22-12-34(15-26(28,29)19-2-3-19)11-17-8-20(27)4-5-21(17)36(22)24/h4-8,18-19H,2-3,9-15H2,1H3
• InChIKey: CSGHLVVHBYXXMY-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485544) is 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)C3CC3)C4)C2)C1.

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

The InChIKey is CSGHLVVHBYXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N7/c1-16-23(31-7-6-30-16)35-13-25(14-35)9-18(10-25)24-33-32-22-12-34(15-26(28,29)19-2-3-19)11-17-8-20(27)4-5-21(17)36(22)24/h4-8,18-19H,2-3,9-15H2,1H3.

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

8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 512.01 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).