General Information of the Compound
| Compound ID |
CP0448599
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| Compound Name |
(R)-2-[(2S,3S)-3-{4-[5-(3,4-Difluoro-benzyl)-2-ethyl-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 |
C33H41F3N4O2
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| Molecular Weight |
582.711
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| Canonical SMILES |
CCn1nc(Cc2ccc(F)c(F)c2)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/C33H41F3N4O2/c1-4-40-31(17-27(37-40)14-22-8-9-29(35)30(36)15-22)23-10-12-38(13-11-23)18-25-19-39(32(21(2)3)33(41)42)20-28(25)24-6-5-7-26(34)16-24/h5-9,15-17,21,23,25,28,32H,4,10-14,18-20H2,1-3H3,(H,41,42)/t25-,28+,32+/m0/s1
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| InChIKey |
KEJUVQKLDUSQJY-AAMSNGAJSA-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