[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

C22H29F2N5O2 — CID 169105338

IUPAC[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
SMILESO=C(N1CC(OCC2CC3C(C2)C3(F)F)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H29F2N5O2/c23-22(24)16-3-12(4-17(16)22)9-31-15-7-28(8-15)20(30)29-10-21(11-29)5-14(6-21)19-25-18(26-27-19)13-1-2-13/h12-17H,1-11H2,(H,25,26,27)
InChIKeyXYJMERRWZDPRTE-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.97
Rot. Bonds5

About [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

[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 (PubChem CID 169105338) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169105338
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name[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
SMILESO=C(N1CC(OCC2CC3C(C2)C3(F)F)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H29F2N5O2/c23-22(24)16-3-12(4-17(16)22)9-31-15-7-28(8-15)20(30)29-10-21(11-29)5-14(6-21)19-25-18(26-27-19)13-1-2-13/h12-17H,1-11H2,(H,25,26,27)
InChIKeyXYJMERRWZDPRTE-UHFFFAOYSA-N
XLogP2.97
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.97
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-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]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-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)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-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]azetidin-1-yl]methanone (CID 169105338) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(N1CC(OCC2CC3C(C2)C3(F)F)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-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]azetidin-1-yl]methanone?
The InChIKey is XYJMERRWZDPRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c23-22(24)16-3-12(4-17(16)22)9-31-15-7-28(8-15)20(30)29-10-21(11-29)5-14(6-21)19-25-18(26-27-19)13-1-2-13/h12-17H,1-11H2,(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-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]azetidin-1-yl]methanone?
[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 has a molecular weight of 433.50 g/mol, XLogP of 2.97, 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-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 169105338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).