7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide

C22H18BrF3N4O3 — CID 137491697

IUPAC7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1cc2ccc(Br)cc2cn1
InChIInChI=1S/C22H18BrF3N4O3/c23-14-2-1-11-6-16(27-7-13(11)3-14)17(31)28-21-8-20(9-21,10-21)19-30-29-18(32-19)12-4-15(5-12)33-22(24,25)26/h1-3,6-7,12,15H,4-5,8-10H2,(H,28,31)
InChIKeyVOKYBUWPQMNKHC-UHFFFAOYSA-N
MW523.31 g/mol
LogP4.77
Rot. Bonds5

About 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide

7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide (PubChem CID 137491697) has the molecular formula C22H18BrF3N4O3 and a molecular weight of 523.31 g/mol. Its IUPAC name is 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide
PubChem CID137491697
Molecular FormulaC22H18BrF3N4O3
Molecular Weight523.31 g/mol
Exact Mass522.05
IUPAC Name7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1cc2ccc(Br)cc2cn1
InChIInChI=1S/C22H18BrF3N4O3/c23-14-2-1-11-6-16(27-7-13(11)3-14)17(31)28-21-8-20(9-21,10-21)19-30-29-18(32-19)12-4-15(5-12)33-22(24,25)26/h1-3,6-7,12,15H,4-5,8-10H2,(H,28,31)
InChIKeyVOKYBUWPQMNKHC-UHFFFAOYSA-N
XLogP4.77
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.31
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide?
The IUPAC name of 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide (CID 137491697) is 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide?
The canonical SMILES for 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide is O=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1cc2ccc(Br)cc2cn1.
What is the InChIKey of 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide?
The InChIKey is VOKYBUWPQMNKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N4O3/c23-14-2-1-11-6-16(27-7-13(11)3-14)17(31)28-21-8-20(9-21,10-21)19-30-29-18(32-19)12-4-15(5-12)33-22(24,25)26/h1-3,6-7,12,15H,4-5,8-10H2,(H,28,31).
What are the key properties of 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide?
7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide has a molecular weight of 523.31 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 137491697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).