2-((1H-PYRROLO[2,3-B]PYRIDIN-5-YL)OXY)-4-(4-((4'-CHLORO-5,5-DIMETHYL-3,4,5,6-TETRAHYDRO-[1,1'-BIPHENYL]-2-YL)METHYL)PIPERAZIN-1-YL)BENZOIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key DMRMYQUGHOAQFW-UHFFFAOYSA-N
Smiles CC1(C)CCC(CN2CCN(CC2)c2ccc(C(O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
InChI
InChI=1S/C33H35ClN4O3/c1-33(2)11-9-24(29(19-33)22-3-5-25(34)6-4-22)21-37-13-15-38(16-14-37)26-7-8-28(32(39)40)30(18-26)41-27-17-23-10-12-35-31(23)36-20-27/h3-8,10,12,17-18,20H,9,11,13-16,19,21H2,1-2H3,(H,35,36)(H,39,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H35Cl1N4O3
Molecular Weight 570.24
AlogP 7.44
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 81.69
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 1235865-77-6
NORMAN SUSDAT
PubChem 66713100
ChemSpider 35308431.0
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