[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

C26H31F3N6O4S — CID 169105301

IUPAC[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
SMILESO=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1)N1CC2(CCN(Cc3cccc(S(=O)(=O)C(F)(F)F)c3)C2)C1
InChIInChI=1S/C26H31F3N6O4S/c27-26(28,29)40(38,39)19-3-1-2-17(8-19)11-33-7-6-23(12-33)13-34(14-23)22(36)35-15-24(16-35)9-18(10-24)20-30-21(32-31-20)25(37)4-5-25/h1-3,8,18,37H,4-7,9-16H2,(H,30,31,32)
InChIKeyAHSBAGJLTWQTCY-UHFFFAOYSA-N
MW580.63 g/mol
LogP2.59
Rot. Bonds5

About [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

[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 (PubChem CID 169105301) has the molecular formula C26H31F3N6O4S and a molecular weight of 580.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169105301
Molecular FormulaC26H31F3N6O4S
Molecular Weight580.63 g/mol
Exact Mass580.21
IUPAC Name[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
SMILESO=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1)N1CC2(CCN(Cc3cccc(S(=O)(=O)C(F)(F)F)c3)C2)C1
InChIInChI=1S/C26H31F3N6O4S/c27-26(28,29)40(38,39)19-3-1-2-17(8-19)11-33-7-6-23(12-33)13-34(14-23)22(36)35-15-24(16-35)9-18(10-24)20-30-21(32-31-20)25(37)4-5-25/h1-3,8,18,37H,4-7,9-16H2,(H,30,31,32)
InChIKeyAHSBAGJLTWQTCY-UHFFFAOYSA-N
XLogP2.59
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 52.59
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]-[7-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2,7-diazaspiro[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]-[7-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2,7-diazaspiro[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]-[7-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 169105301) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1)N1CC2(CCN(Cc3cccc(S(=O)(=O)C(F)(F)F)c3)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]-[7-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is AHSBAGJLTWQTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O4S/c27-26(28,29)40(38,39)19-3-1-2-17(8-19)11-33-7-6-23(12-33)13-34(14-23)22(36)35-15-24(16-35)9-18(10-24)20-30-21(32-31-20)25(37)4-5-25/h1-3,8,18,37H,4-7,9-16H2,(H,30,31,32).
What are the key properties of [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?
[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 has a molecular weight of 580.63 g/mol, XLogP of 2.59, 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]-[7-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 169105301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).