6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile

C29H27ClF3N7 — CID 167416611

About 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile

6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile (PubChem CID 167416611) has the molecular formula C29H27ClF3N7 and a molecular weight of 566.03 g/mol. Its IUPAC name is 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile
• PubChem CID: 167416611
• Molecular Formula: C29H27ClF3N7
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.20
• IUPAC Name: 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile
• SMILES: Cc1nc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C46CC(C(F)(F)F)(C4)C6)C5)C3)C2)ccc1C#N
• InChI: InChI=1S/C29H27ClF3N7/c1-17-18(9-34)2-5-23(35-17)38-15-26(16-38)7-20(8-26)25-37-36-24-11-39(28-12-27(13-28,14-28)29(31,32)33)10-19-6-21(30)3-4-22(19)40(24)25/h2-6,20H,7-8,10-16H2,1H3
• InChIKey: UIPNKSNPFHRKFG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile?

The IUPAC name of 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile (CID 167416611) is 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile is Cc1nc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C46CC(C(F)(F)F)(C4)C6)C5)C3)C2)ccc1C#N.

What is the InChIKey of 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile?

The InChIKey is UIPNKSNPFHRKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N7/c1-17-18(9-34)2-5-23(35-17)38-15-26(16-38)7-20(8-26)25-37-36-24-11-39(28-12-27(13-28,14-28)29(31,32)33)10-19-6-21(30)3-4-22(19)40(24)25/h2-6,20H,7-8,10-16H2,1H3.

What are the key properties of 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile?

6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile has a molecular weight of 566.03 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 167416611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).