General Information of the Compound
| Compound ID |
CP0514594
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| Compound Name |
(R)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(2-fluoro-benzyl)-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-butyric acid
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| Structure |
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| Formula |
C33H42F2N4O2
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| Molecular Weight |
564.721
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| Canonical SMILES |
CCn1nc(Cc2ccccc2F)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C(C)C)C(O)=O)CC1
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| InChI |
InChI=1S/C33H42F2N4O2/c1-4-39-31(18-28(36-39)17-25-8-5-6-11-30(25)35)23-12-14-37(15-13-23)19-26-20-38(32(22(2)3)33(40)41)21-29(26)24-9-7-10-27(34)16-24/h5-11,16,18,22-23,26,29,32H,4,12-15,17,19-21H2,1-3H3,(H,40,41)/t26-,29+,32+/m0/s1
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| InChIKey |
PQERIGBWDFXHHY-MRPJDYLLSA-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