8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H22ClF4N7 — CID 167389624

About 8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167389624) has the molecular formula C23H22ClF4N7 and a molecular weight of 507.92 g/mol. Its IUPAC name is 8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 167389624
• Molecular Formula: C23H22ClF4N7
• Molecular Weight: 507.92 g/mol
• Exact Mass: 507.16
• IUPAC Name: 8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1ccc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)F)C4)C3)nc1F
• InChI: InChI=1S/C23H22ClF4N7/c1-14-2-5-18(29-20(14)25)33-9-22(10-33)11-34(12-22)21-31-30-19-8-32(13-23(26,27)28)7-15-6-16(24)3-4-17(15)35(19)21/h2-6H,7-13H2,1H3
• InChIKey: IABMRNSRZOLDIG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 53.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.92
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167389624) is 8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1ccc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)F)C4)C3)nc1F.

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

The InChIKey is IABMRNSRZOLDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N7/c1-14-2-5-18(29-20(14)25)33-9-22(10-33)11-34(12-22)21-31-30-19-8-32(13-23(26,27)28)7-15-6-16(24)3-4-17(15)35(19)21/h2-6H,7-13H2,1H3.

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

8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 507.92 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167389624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).