2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

C20H19F5N4O3S — CID 153282120

IUPAC2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESN#CC1CC2(C1)CN(S(=O)(=O)Nc1cc(F)c(F)cc1C(=O)NC13CC(C(F)(F)F)(C1)C3)C2
InChIInChI=1S/C20H19F5N4O3S/c21-13-1-12(16(30)27-19-6-18(7-19,8-19)20(23,24)25)15(2-14(13)22)28-33(31,32)29-9-17(10-29)3-11(4-17)5-26/h1-2,11,28H,3-4,6-10H2,(H,27,30)
InChIKeyODLXUXZKPXHRMC-UHFFFAOYSA-N
MW490.45 g/mol
LogP3.07
Rot. Bonds5

About 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (PubChem CID 153282120) has the molecular formula C20H19F5N4O3S and a molecular weight of 490.45 g/mol. Its IUPAC name is 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.

Molecular Properties

Compound Name2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
PubChem CID153282120
Molecular FormulaC20H19F5N4O3S
Molecular Weight490.45 g/mol
Exact Mass490.11
IUPAC Name2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESN#CC1CC2(C1)CN(S(=O)(=O)Nc1cc(F)c(F)cc1C(=O)NC13CC(C(F)(F)F)(C1)C3)C2
InChIInChI=1S/C20H19F5N4O3S/c21-13-1-12(16(30)27-19-6-18(7-19,8-19)20(23,24)25)15(2-14(13)22)28-33(31,32)29-9-17(10-29)3-11(4-17)5-26/h1-2,11,28H,3-4,6-10H2,(H,27,30)
InChIKeyODLXUXZKPXHRMC-UHFFFAOYSA-N
XLogP3.07
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The IUPAC name of 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (CID 153282120) is 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.
What is the SMILES notation for 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The canonical SMILES for 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is N#CC1CC2(C1)CN(S(=O)(=O)Nc1cc(F)c(F)cc1C(=O)NC13CC(C(F)(F)F)(C1)C3)C2.
What is the InChIKey of 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The InChIKey is ODLXUXZKPXHRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O3S/c21-13-1-12(16(30)27-19-6-18(7-19,8-19)20(23,24)25)15(2-14(13)22)28-33(31,32)29-9-17(10-29)3-11(4-17)5-26/h1-2,11,28H,3-4,6-10H2,(H,27,30).
What are the key properties of 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide has a molecular weight of 490.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is sourced from PubChem (CID 153282120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).