[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone

C27H32F3N5O2S — CID 166084211

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 166084211) has the molecular formula C27H32F3N5O2S and a molecular weight of 547.65 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
• PubChem CID: 166084211
• Molecular Formula: C27H32F3N5O2S
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.22
• IUPAC Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
• SMILES: O=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CC[C@H](Cc3cccc(SC(F)(F)F)c3)C2)C1
• InChI: InChI=1S/C27H32F3N5O2S/c28-27(29,30)38-21-3-1-2-18(9-21)8-19-4-5-24(10-19)13-33(14-24)23(36)34-15-25(16-34)11-20(12-25)35-17-31-22(32-35)26(37)6-7-26/h1-3,9,17,19-20,37H,4-8,10-16H2/t19-/m1/s1
• InChIKey: MVKCMVUHTLMYCR-LJQANCHMSA-N
• XLogP: 4.97
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?

The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone (CID 166084211) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone.

What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?

The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone is O=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CC[C@H](Cc3cccc(SC(F)(F)F)c3)C2)C1.

What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?

The InChIKey is MVKCMVUHTLMYCR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32F3N5O2S/c28-27(29,30)38-21-3-1-2-18(9-21)8-19-4-5-24(10-19)13-33(14-24)23(36)34-15-25(16-34)11-20(12-25)35-17-31-22(32-35)26(37)6-7-26/h1-3,9,17,19-20,37H,4-8,10-16H2/t19-/m1/s1.

What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 547.65 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 166084211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).