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

C21H25F3N8O — CID 166084070

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2cn(C3(C(F)(F)F)CC3)nn2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C21H25F3N8O/c22-21(23,24)20(3-4-20)32-9-16(26-28-32)14-7-29(8-14)18(33)30-10-19(11-30)5-15(6-19)31-12-25-17(27-31)13-1-2-13/h9,12-15H,1-8,10-11H2
InChIKeyKKAIGJBIXDTSIP-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.65
Rot. Bonds4

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone (PubChem CID 166084070) has the molecular formula C21H25F3N8O and a molecular weight of 462.48 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone
PubChem CID166084070
Molecular FormulaC21H25F3N8O
Molecular Weight462.48 g/mol
Exact Mass462.21
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2cn(C3(C(F)(F)F)CC3)nn2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C21H25F3N8O/c22-21(23,24)20(3-4-20)32-9-16(26-28-32)14-7-29(8-14)18(33)30-10-19(11-30)5-15(6-19)31-12-25-17(27-31)13-1-2-13/h9,12-15H,1-8,10-11H2
InChIKeyKKAIGJBIXDTSIP-UHFFFAOYSA-N
XLogP2.65
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone (CID 166084070) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone is O=C(N1CC(c2cn(C3(C(F)(F)F)CC3)nn2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone?
The InChIKey is KKAIGJBIXDTSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O/c22-21(23,24)20(3-4-20)32-9-16(26-28-32)14-7-29(8-14)18(33)30-10-19(11-30)5-15(6-19)31-12-25-17(27-31)13-1-2-13/h9,12-15H,1-8,10-11H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone has a molecular weight of 462.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 166084070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).