[6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C25H26ClF6N5O — CID 137485803

About [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 137485803) has the molecular formula C25H26ClF6N5O and a molecular weight of 561.96 g/mol. Its IUPAC name is [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

• Compound Name: [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
• PubChem CID: 137485803
• Molecular Formula: C25H26ClF6N5O
• Molecular Weight: 561.96 g/mol
• Exact Mass: 561.17
• IUPAC Name: [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
• SMILES: CC(C)(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(C(=O)C2(C(F)(F)F)CC2)C3)C1)C(F)(F)F
• InChI: InChI=1S/C25H26ClF6N5O/c1-21(2,24(27,28)29)36-10-14-7-16(26)3-4-17(14)37-18(11-36)33-34-19(37)15-8-22(9-15)12-35(13-22)20(38)23(5-6-23)25(30,31)32/h3-4,7,15H,5-6,8-13H2,1-2H3
• InChIKey: YWIDEXGPNZSGKC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.96
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The IUPAC name of [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 137485803) is [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

What is the SMILES notation for [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The canonical SMILES for [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is CC(C)(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(C(=O)C2(C(F)(F)F)CC2)C3)C1)C(F)(F)F.

What is the InChIKey of [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The InChIKey is YWIDEXGPNZSGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF6N5O/c1-21(2,24(27,28)29)36-10-14-7-16(26)3-4-17(14)37-18(11-36)33-34-19(37)15-8-22(9-15)12-35(13-22)20(38)23(5-6-23)25(30,31)32/h3-4,7,15H,5-6,8-13H2,1-2H3.

What are the key properties of [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

[6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 561.96 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 137485803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).