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

C26H24ClF3N8O — CID 167389463

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

6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methylpyridine-3-carbonitrile (PubChem CID 167389463) has the molecular formula C26H24ClF3N8O and a molecular weight of 556.98 g/mol. Its IUPAC name is 6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methylpyridine-3-carbonitrile
• PubChem CID: 167389463
• Molecular Formula: C26H24ClF3N8O
• Molecular Weight: 556.98 g/mol
• Exact Mass: 556.17
• IUPAC Name: 6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methylpyridine-3-carbonitrile
• SMILES: Cc1nc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2(C(F)(F)F)COC2)C4)C3)ccc1C#N
• InChI: InChI=1S/C26H24ClF3N8O/c1-16-17(7-31)2-5-21(32-16)35-10-24(11-35)12-36(13-24)23-34-33-22-9-37(25(14-39-15-25)26(28,29)30)8-18-6-19(27)3-4-20(18)38(22)23/h2-6H,8-15H2,1H3
• InChIKey: MBECKIMARNCHQF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 86.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methylpyridine-3-carbonitrile (CID 167389463) is 6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methylpyridine-3-carbonitrile is Cc1nc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2(C(F)(F)F)COC2)C4)C3)ccc1C#N.

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

The InChIKey is MBECKIMARNCHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N8O/c1-16-17(7-31)2-5-21(32-16)35-10-24(11-35)12-36(13-24)23-34-33-22-9-37(25(14-39-15-25)26(28,29)30)8-18-6-19(27)3-4-20(18)38(22)23/h2-6H,8-15H2,1H3.

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

6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methylpyridine-3-carbonitrile has a molecular weight of 556.98 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[8-chloro-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 167389463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).