[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone

C24H25F3N8O — CID 169104865

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(-n3cnc(C(F)(F)F)n3)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C24H25F3N8O/c25-24(26,27)21-28-13-35(32-21)18-5-3-14(4-6-18)17-9-33(10-17)22(36)34-11-23(12-34)7-16(8-23)20-29-19(30-31-20)15-1-2-15/h3-6,13,15-17H,1-2,7-12H2,(H,29,30,31)
InChIKeyYJUOQQSTVNQXDU-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.68
Rot. Bonds4

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone (PubChem CID 169104865) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone
PubChem CID169104865
Molecular FormulaC24H25F3N8O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(-n3cnc(C(F)(F)F)n3)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C24H25F3N8O/c25-24(26,27)21-28-13-35(32-21)18-5-3-14(4-6-18)17-9-33(10-17)22(36)34-11-23(12-34)7-16(8-23)20-29-19(30-31-20)15-1-2-15/h3-6,13,15-17H,1-2,7-12H2,(H,29,30,31)
InChIKeyYJUOQQSTVNQXDU-UHFFFAOYSA-N
XLogP3.68
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone (CID 169104865) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(-n3cnc(C(F)(F)F)n3)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone?
The InChIKey is YJUOQQSTVNQXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O/c25-24(26,27)21-28-13-35(32-21)18-5-3-14(4-6-18)17-9-33(10-17)22(36)34-11-23(12-34)7-16(8-23)20-29-19(30-31-20)15-1-2-15/h3-6,13,15-17H,1-2,7-12H2,(H,29,30,31).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone has a molecular weight of 498.51 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).