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

C27H32F3N5O4S — CID 170565660

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CC[C@H](Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C27H32F3N5O4S/c28-27(29,30)40(38,39)21-3-1-18(2-4-21)9-19-5-6-24(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)7-8-26/h1-4,17,19-20,37H,5-16H2/t19-/m1/s1
InChIKeyNXLPPRWKFQWOFF-LJQANCHMSA-N
MW579.65 g/mol
LogP3.65
Rot. Bonds5

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 170565660) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 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-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID170565660
Molecular FormulaC27H32F3N5O4S
Molecular Weight579.65 g/mol
Exact Mass579.21
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CC[C@H](Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C27H32F3N5O4S/c28-27(29,30)40(38,39)21-3-1-18(2-4-21)9-19-5-6-24(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)7-8-26/h1-4,17,19-20,37H,5-16H2/t19-/m1/s1
InChIKeyNXLPPRWKFQWOFF-LJQANCHMSA-N
XLogP3.65
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 53.65
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]-[(6R)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[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-Methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084060
[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-[(4-Methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084209
[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]-[7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 166084268
[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-Fluoro-5-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 166084326

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-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone (CID 170565660) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6R)-6-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)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](Cc3ccc(S(=O)(=O)C(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]-[(6R)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is NXLPPRWKFQWOFF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c28-27(29,30)40(38,39)21-3-1-18(2-4-21)9-19-5-6-24(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)7-8-26/h1-4,17,19-20,37H,5-16H2/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-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 579.65 g/mol, XLogP of 3.65, 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]-[(6R)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 170565660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).