[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone

C24H31F3N8O2 — CID 171533129

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(N1CC2(CCC(Cc3nc(C(F)(F)F)n[nH]3)CC2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C24H31F3N8O2/c25-24(26,27)19-29-17(30-31-19)7-15-1-3-21(4-2-15)10-33(11-21)20(36)34-12-22(13-34)8-16(9-22)35-14-28-18(32-35)23(37)5-6-23/h14-16,37H,1-13H2,(H,29,30,31)
InChIKeyQWQFDRLYFVBTDX-UHFFFAOYSA-N
MW520.56 g/mol
LogP2.89
Rot. Bonds4

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 171533129) has the molecular formula C24H31F3N8O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-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-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID171533129
Molecular FormulaC24H31F3N8O2
Molecular Weight520.56 g/mol
Exact Mass520.25
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(N1CC2(CCC(Cc3nc(C(F)(F)F)n[nH]3)CC2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C24H31F3N8O2/c25-24(26,27)19-29-17(30-31-19)7-15-1-3-21(4-2-15)10-33(11-21)20(36)34-12-22(13-34)8-16(9-22)35-14-28-18(32-35)23(37)5-6-23/h14-16,37H,1-13H2,(H,29,30,31)
InChIKeyQWQFDRLYFVBTDX-UHFFFAOYSA-N
XLogP2.89
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone with MolForge

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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-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-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-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone (CID 171533129) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-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-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-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-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone is O=C(N1CC2(CCC(Cc3nc(C(F)(F)F)n[nH]3)CC2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)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-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is QWQFDRLYFVBTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N8O2/c25-24(26,27)19-29-17(30-31-19)7-15-1-3-21(4-2-15)10-33(11-21)20(36)34-12-22(13-34)8-16(9-22)35-14-28-18(32-35)23(37)5-6-23/h14-16,37H,1-13H2,(H,29,30,31).
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 520.56 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 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-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 171533129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).