[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

C26H31F3N6O2S — CID 166084268

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CCN(Cc3ccc(SC(F)(F)F)cc3)C2)C1
InChIInChI=1S/C26H31F3N6O2S/c27-26(28,29)38-20-3-1-18(2-4-20)11-32-8-7-23(12-32)13-33(14-23)22(36)34-15-24(16-34)9-19(10-24)35-17-30-21(31-35)25(37)5-6-25/h1-4,17,19,37H,5-16H2
InChIKeyQVKGOABTUCGSLA-UHFFFAOYSA-N
MW548.64 g/mol
LogP3.84
Rot. Bonds5

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 166084268) has the molecular formula C26H31F3N6O2S and a molecular weight of 548.64 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[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]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
PubChem CID166084268
Molecular FormulaC26H31F3N6O2S
Molecular Weight548.64 g/mol
Exact Mass548.22
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CCN(Cc3ccc(SC(F)(F)F)cc3)C2)C1
InChIInChI=1S/C26H31F3N6O2S/c27-26(28,29)38-20-3-1-18(2-4-20)11-32-8-7-23(12-32)13-33(14-23)22(36)34-15-24(16-34)9-19(10-24)35-17-30-21(31-35)25(37)5-6-25/h1-4,17,19,37H,5-16H2
InChIKeyQVKGOABTUCGSLA-UHFFFAOYSA-N
XLogP3.84
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone with MolForge

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Related Compounds

[6-[(4-Fluoro-2-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083939
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 166084104
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084158
[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
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084245
2-Azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene
CID 166084253
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084281
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 166084310
[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 166084343
[6-[(2-Fluoro-4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084385
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 169104234
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 169105301

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]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[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]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 166084268) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[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]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[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]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is O=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CCN(Cc3ccc(SC(F)(F)F)cc3)C2)C1.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is QVKGOABTUCGSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2S/c27-26(28,29)38-20-3-1-18(2-4-20)11-32-8-7-23(12-32)13-33(14-23)22(36)34-15-24(16-34)9-19(10-24)35-17-30-21(31-35)25(37)5-6-25/h1-4,17,19,37H,5-16H2.
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 548.64 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 166084268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).