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

C25H24ClF6N7 — CID 137485482

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

8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485482) has the molecular formula C25H24ClF6N7 and a molecular weight of 571.96 g/mol. Its IUPAC name is 8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485482
• Molecular Formula: C25H24ClF6N7
• Molecular Weight: 571.96 g/mol
• Exact Mass: 571.17
• IUPAC Name: 8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: CC(C)(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2nccc(C(F)(F)F)n2)C3)C1)C(F)(F)F
• InChI: InChI=1S/C25H24ClF6N7/c1-22(2,25(30,31)32)38-10-14-7-16(26)3-4-17(14)39-19(11-38)35-36-20(39)15-8-23(9-15)12-37(13-23)21-33-6-5-18(34-21)24(27,28)29/h3-7,15H,8-13H2,1-2H3
• InChIKey: WIGMABRKBLWWFD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.96
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485482) is 8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC(C)(N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2nccc(C(F)(F)F)n2)C3)C1)C(F)(F)F.

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

The InChIKey is WIGMABRKBLWWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF6N7/c1-22(2,25(30,31)32)38-10-14-7-16(26)3-4-17(14)39-19(11-38)35-36-20(39)15-8-23(9-15)12-37(13-23)21-33-6-5-18(34-21)24(27,28)29/h3-7,15H,8-13H2,1-2H3.

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

8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 571.96 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).