[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

C28H37F2N7OS — CID 169104769

IUPAC[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESCC(C)(C)Cc1nnc(C23CC(C4CN(C(=O)N5CC6(CC(c7n[nH]c(C8CC(F)(F)C8)n7)C6)C5)C4)(C2)C3)s1
InChIInChI=1S/C28H37F2N7OS/c1-24(2,3)8-19-32-35-22(39-19)27-11-26(12-27,13-27)18-9-36(10-18)23(38)37-14-25(15-37)4-16(5-25)20-31-21(34-33-20)17-6-28(29,30)7-17/h16-18H,4-15H2,1-3H3,(H,31,33,34)
InChIKeyNDWFZXDLIANLOK-UHFFFAOYSA-N
MW557.72 g/mol
LogP5.11
Rot. Bonds5

About [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (PubChem CID 169104769) has the molecular formula C28H37F2N7OS and a molecular weight of 557.72 g/mol. Its IUPAC name is [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
PubChem CID169104769
Molecular FormulaC28H37F2N7OS
Molecular Weight557.72 g/mol
Exact Mass557.27
IUPAC Name[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESCC(C)(C)Cc1nnc(C23CC(C4CN(C(=O)N5CC6(CC(c7n[nH]c(C8CC(F)(F)C8)n7)C6)C5)C4)(C2)C3)s1
InChIInChI=1S/C28H37F2N7OS/c1-24(2,3)8-19-32-35-22(39-19)27-11-26(12-27,13-27)18-9-36(10-18)23(38)37-14-25(15-37)4-16(5-25)20-31-21(34-33-20)17-6-28(29,30)7-17/h16-18H,4-15H2,1-3H3,(H,31,33,34)
InChIKeyNDWFZXDLIANLOK-UHFFFAOYSA-N
XLogP5.11
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The IUPAC name of [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (CID 169104769) is [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is CC(C)(C)Cc1nnc(C23CC(C4CN(C(=O)N5CC6(CC(c7n[nH]c(C8CC(F)(F)C8)n7)C6)C5)C4)(C2)C3)s1.
What is the InChIKey of [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The InChIKey is NDWFZXDLIANLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N7OS/c1-24(2,3)8-19-32-35-22(39-19)27-11-26(12-27,13-27)18-9-36(10-18)23(38)37-14-25(15-37)4-16(5-25)20-31-21(34-33-20)17-6-28(29,30)7-17/h16-18H,4-15H2,1-3H3,(H,31,33,34).
What are the key properties of [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone has a molecular weight of 557.72 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).