[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone

C24H27F3N6O5S — CID 169104332

IUPAC[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
SMILESO=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1)N1CC2(C1)CN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C24H27F3N6O5S/c25-24(26,27)38-16-2-1-3-17(6-16)39(36,37)33-13-22(14-33)11-32(12-22)20(34)31-9-21(10-31)7-15(8-21)18-28-19(30-29-18)23(35)4-5-23/h1-3,6,15,35H,4-5,7-14H2,(H,28,29,30)
InChIKeyCQIFOLHPGRAZGS-UHFFFAOYSA-N
MW568.58 g/mol
LogP1.99
Rot. Bonds5

About [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone (PubChem CID 169104332) has the molecular formula C24H27F3N6O5S and a molecular weight of 568.58 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
PubChem CID169104332
Molecular FormulaC24H27F3N6O5S
Molecular Weight568.58 g/mol
Exact Mass568.17
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
SMILESO=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1)N1CC2(C1)CN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C24H27F3N6O5S/c25-24(26,27)38-16-2-1-3-17(6-16)39(36,37)33-13-22(14-33)11-32(12-22)20(34)31-9-21(10-31)7-15(8-21)18-28-19(30-29-18)23(35)4-5-23/h1-3,6,15,35H,4-5,7-14H2,(H,28,29,30)
InChIKeyCQIFOLHPGRAZGS-UHFFFAOYSA-N
XLogP1.99
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-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]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone (CID 169104332) is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-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]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone is O=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1)N1CC2(C1)CN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
The InChIKey is CQIFOLHPGRAZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O5S/c25-24(26,27)38-16-2-1-3-17(6-16)39(36,37)33-13-22(14-33)11-32(12-22)20(34)31-9-21(10-31)7-15(8-21)18-28-19(30-29-18)23(35)4-5-23/h1-3,6,15,35H,4-5,7-14H2,(H,28,29,30).
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone has a molecular weight of 568.58 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone is sourced from PubChem (CID 169104332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).