General Information of the Compound
| Compound ID |
CP0942947
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| Compound Name |
5-fluoro-2-[(1-{1-[4-oxo-1-(tetrahydro-2H-pyran-4-yl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl}azetidin-3-yl)oxy]benzonitrile, trifluoroacetate salt
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| Structure |
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| Formula |
C24H24F4N6O5
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| Molecular Weight |
552.485
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| Canonical SMILES |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)cc2C#N)C1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C22H23FN6O3.C2HF3O2/c1-13(28-11-17(12-28)32-19-3-2-15(23)8-14(19)9-24)20-26-21-18(22(30)27-20)10-25-29(21)16-4-6-31-7-5-16;3-2(4,5)1(6)7/h2-3,8,10,13,16-17H,4-7,11-12H2,1H3,(H,26,27,30);(H,6,7)
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| InChIKey |
JZJWHXLGDSLXQU-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound