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

C27H26ClF5N6O — CID 137485423

About 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485423) has the molecular formula C27H26ClF5N6O and a molecular weight of 580.99 g/mol. Its IUPAC name is 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485423
• Molecular Formula: C27H26ClF5N6O
• Molecular Weight: 580.99 g/mol
• Exact Mass: 580.18
• IUPAC Name: 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: FC(F)(F)Oc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)C3CC3)C4)C2)C1
• InChI: InChI=1S/C27H26ClF5N6O/c28-19-5-6-20-16(8-19)11-37(15-26(29,30)18-3-4-18)12-22-35-36-23(39(20)22)17-9-25(10-17)13-38(14-25)24-21(2-1-7-34-24)40-27(31,32)33/h1-2,5-8,17-18H,3-4,9-15H2
• InChIKey: OEUWZZFUXPYGGK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.99
LogP ≤ 5	5.96
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-(trifluoromethoxy)-2-pyridinyl]-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-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485423) is 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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-(trifluoromethoxy)-2-pyridinyl]-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-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is FC(F)(F)Oc1cccnc1N1CC2(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-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is OEUWZZFUXPYGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF5N6O/c28-19-5-6-20-16(8-19)11-37(15-26(29,30)18-3-4-18)12-22-35-36-23(39(20)22)17-9-25(10-17)13-38(14-25)24-21(2-1-7-34-24)40-27(31,32)33/h1-2,5-8,17-18H,3-4,9-15H2.

What are the key properties of 8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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-(trifluoromethoxy)-2-pyridinyl]-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 580.99 g/mol, XLogP of 5.96, 6 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-(trifluoromethoxy)-2-pyridinyl]-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 137485423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).