[6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C21H24F6N8O — CID 171533015

IUPAC[6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1CN1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C(F)(F)F)n4)C3)C1)C2
InChIInChI=1S/C21H24F6N8O/c1-31-13(2-15(29-31)20(22,23)24)5-32-6-19(7-32)10-34(11-19)17(36)33-8-18(9-33)3-14(4-18)35-12-28-16(30-35)21(25,26)27/h2,12,14H,3-11H2,1H3
InChIKeyVWMFWQALHYXFNR-UHFFFAOYSA-N
MW518.47 g/mol
LogP2.62
Rot. Bonds3

About [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 171533015) has the molecular formula C21H24F6N8O and a molecular weight of 518.47 g/mol. Its IUPAC name is [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID171533015
Molecular FormulaC21H24F6N8O
Molecular Weight518.47 g/mol
Exact Mass518.20
IUPAC Name[6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1CN1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C(F)(F)F)n4)C3)C1)C2
InChIInChI=1S/C21H24F6N8O/c1-31-13(2-15(29-31)20(22,23)24)5-32-6-19(7-32)10-34(11-19)17(36)33-8-18(9-33)3-14(4-18)35-12-28-16(30-35)21(25,26)27/h2,12,14H,3-11H2,1H3
InChIKeyVWMFWQALHYXFNR-UHFFFAOYSA-N
XLogP2.62
TPSA75.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 171533015) is [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is Cn1nc(C(F)(F)F)cc1CN1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C(F)(F)F)n4)C3)C1)C2.
What is the InChIKey of [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is VWMFWQALHYXFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N8O/c1-31-13(2-15(29-31)20(22,23)24)5-32-6-19(7-32)10-34(11-19)17(36)33-8-18(9-33)3-14(4-18)35-12-28-16(30-35)21(25,26)27/h2,12,14H,3-11H2,1H3.
What are the key properties of [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 518.47 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 171533015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).