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

C22H31F2N5O2 — CID 169105405

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCC2CCC(F)(F)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H31F2N5O2/c23-22(24)5-3-14(4-6-22)11-31-17-9-28(10-17)20(30)29-12-21(13-29)7-16(8-21)19-25-18(26-27-19)15-1-2-15/h14-17H,1-13H2,(H,25,26,27)
InChIKeyTZDSTWSBKZXFKL-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.51
Rot. Bonds5

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone (PubChem CID 169105405) has the molecular formula C22H31F2N5O2 and a molecular weight of 435.52 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]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-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone
PubChem CID169105405
Molecular FormulaC22H31F2N5O2
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCC2CCC(F)(F)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H31F2N5O2/c23-22(24)5-3-14(4-6-22)11-31-17-9-28(10-17)20(30)29-12-21(13-29)7-16(8-21)19-25-18(26-27-19)15-1-2-15/h14-17H,1-13H2,(H,25,26,27)
InChIKeyTZDSTWSBKZXFKL-UHFFFAOYSA-N
XLogP3.51
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104276
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.5]nonan-2-yl]methanone
CID 169104638
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104649
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone
CID 169104803
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[3-(trifluoromethyl)oxetan-3-yl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105239
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]azetidin-1-yl]methanone
CID 169105338
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.5]nonan-2-yl]methanone
CID 169105427
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone
CID 170059844
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone
CID 170059898
[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975099

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-[(4,4-difluorocyclohexyl)methoxy]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-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone (CID 169105405) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]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-[(4,4-difluorocyclohexyl)methoxy]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-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone is O=C(N1CC(OCC2CCC(F)(F)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-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone?
The InChIKey is TZDSTWSBKZXFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O2/c23-22(24)5-3-14(4-6-22)11-31-17-9-28(10-17)20(30)29-12-21(13-29)7-16(8-21)19-25-18(26-27-19)15-1-2-15/h14-17H,1-13H2,(H,25,26,27).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone has a molecular weight of 435.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 169105405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).