General Information of the Compound
| Compound ID |
CP0957834
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| Compound Name |
N-(2,2-difluoroethyl)-2-(4-(2,4-difluorophenoxy)piperidin-1-yl)-5-methyl-6-(methylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine trifluoroacetic acid
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| Structure |
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| Formula |
C24H28F7N5O5S
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| Molecular Weight |
631.571
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| Canonical SMILES |
CC1c2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CCN1S(C)(=O)=O.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C22H27F4N5O3S.C2HF3O2/c1-13-20-17(7-10-31(13)35(2,32)33)28-22(21(29-20)27-12-19(25)26)30-8-5-15(6-9-30)34-18-4-3-14(23)11-16(18)24;3-2(4,5)1(6)7/h3-4,11,13,15,19H,5-10,12H2,1-2H3,(H,27,29);(H,6,7)
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| InChIKey |
UKZVMZGGCRXIBT-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