[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone

C27H32F3N5O4S — CID 169104349

IUPAC[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)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)20-3-1-17(2-4-20)9-18-5-6-24(10-18)13-34(14-24)23(36)35-15-25(16-35)11-19(12-25)21-31-22(33-32-21)26(37)7-8-26/h1-4,18-19,37H,5-16H2,(H,31,32,33)/t18-/m0/s1
InChIKeyAFOHYIWZGBASGE-SFHVURJKSA-N
MW579.65 g/mol
LogP3.72
Rot. Bonds5

About [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 169104349) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID169104349
Molecular FormulaC27H32F3N5O4S
Molecular Weight579.65 g/mol
Exact Mass579.21
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)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)20-3-1-17(2-4-20)9-18-5-6-24(10-18)13-34(14-24)23(36)35-15-25(16-35)11-19(12-25)21-31-22(33-32-21)26(37)7-8-26/h1-4,18-19,37H,5-16H2,(H,31,32,33)/t18-/m0/s1
InChIKeyAFOHYIWZGBASGE-SFHVURJKSA-N
XLogP3.72
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone (CID 169104349) is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone is O=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)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)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is AFOHYIWZGBASGE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c28-27(29,30)40(38,39)20-3-1-17(2-4-20)9-18-5-6-24(10-18)13-34(14-24)23(36)35-15-25(16-35)11-19(12-25)21-31-22(33-32-21)26(37)7-8-26/h1-4,18-19,37H,5-16H2,(H,31,32,33)/t18-/m0/s1.
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 579.65 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[(6S)-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 169104349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).