8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C28H24ClF5N6 — CID 137485618

About 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485618) has the molecular formula C28H24ClF5N6 and a molecular weight of 574.99 g/mol. Its IUPAC name is 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485618
• Molecular Formula: C28H24ClF5N6
• Molecular Weight: 574.99 g/mol
• Exact Mass: 574.17
• IUPAC Name: 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Fc1cnc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C46CC7(C(F)(F)F)CC47C6)C5)C3)C2)c(F)c1
• InChI: InChI=1S/C28H24ClF5N6/c29-17-1-2-20-15(3-17)8-39(27-11-25(27)10-26(25,12-27)28(32,33)34)9-21-36-37-22(40(20)21)16-5-24(6-16)13-38(14-24)23-19(31)4-18(30)7-35-23/h1-4,7,16H,5-6,8-14H2
• InChIKey: CEZWHMVHRUGYBQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.99
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485618) is 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1cnc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C46CC7(C(F)(F)F)CC47C6)C5)C3)C2)c(F)c1.

What is the InChIKey of 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is CEZWHMVHRUGYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF5N6/c29-17-1-2-20-15(3-17)8-39(27-11-25(27)10-26(25,12-27)28(32,33)34)9-21-36-37-22(40(20)21)16-5-24(6-16)13-38(14-24)23-19(31)4-18(30)7-35-23/h1-4,7,16H,5-6,8-14H2.

What are the key properties of 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 574.99 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).