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

C24H27F2N5O2 — CID 166084119

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Oc3ccc(F)c(F)c3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C24H27F2N5O2/c25-19-4-3-17(5-20(19)26)33-18-8-24(9-18)12-30(13-24)22(32)29-10-23(11-29)6-16(7-23)31-14-27-21(28-31)15-1-2-15/h3-5,14-16,18H,1-2,6-13H2
InChIKeyOAWQAGJRGIRBAJ-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.73
Rot. Bonds4

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084119) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084119
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Oc3ccc(F)c(F)c3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C24H27F2N5O2/c25-19-4-3-17(5-20(19)26)33-18-8-24(9-18)12-30(13-24)22(32)29-10-23(11-29)6-16(7-23)31-14-27-21(28-31)15-1-2-15/h3-5,14-16,18H,1-2,6-13H2
InChIKeyOAWQAGJRGIRBAJ-UHFFFAOYSA-N
XLogP3.73
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-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]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084119) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Oc3ccc(F)c(F)c3)C2)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]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is OAWQAGJRGIRBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c25-19-4-3-17(5-20(19)26)33-18-8-24(9-18)12-30(13-24)22(32)29-10-23(11-29)6-16(7-23)31-14-27-21(28-31)15-1-2-15/h3-5,14-16,18H,1-2,6-13H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 455.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).