[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate

C23H23F3N6O3 — CID 139537142

IUPAC[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1ncc(-c2ccc(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(OC(=O)C(F)(F)F)c2)o1
InChIInChI=1S/C23H23F3N6O3/c1-14-27-11-19(34-14)15-3-4-16(18(9-15)35-20(33)23(24,25)26)17-10-28-21(30-29-17)32-12-22(13-32)5-7-31(2)8-6-22/h3-4,9-11H,5-8,12-13H2,1-2H3
InChIKeyNBLVAFLGYXFOGM-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.50
Rot. Bonds4

About [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate

[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139537142) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139537142
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1ncc(-c2ccc(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(OC(=O)C(F)(F)F)c2)o1
InChIInChI=1S/C23H23F3N6O3/c1-14-27-11-19(34-14)15-3-4-16(18(9-15)35-20(33)23(24,25)26)17-10-28-21(30-29-17)32-12-22(13-32)5-7-31(2)8-6-22/h3-4,9-11H,5-8,12-13H2,1-2H3
InChIKeyNBLVAFLGYXFOGM-UHFFFAOYSA-N
XLogP3.50
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 139537142) is [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate is Cc1ncc(-c2ccc(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(OC(=O)C(F)(F)F)c2)o1.
What is the InChIKey of [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is NBLVAFLGYXFOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-14-27-11-19(34-14)15-3-4-16(18(9-15)35-20(33)23(24,25)26)17-10-28-21(30-29-17)32-12-22(13-32)5-7-31(2)8-6-22/h3-4,9-11H,5-8,12-13H2,1-2H3.
What are the key properties of [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 488.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139537142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).