General Information of the Compound
| Compound ID |
CP0498847
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| Compound Name |
(2R,4R)-2-[(2S,3S)-3-{4-[5-(4-Difluoromethoxy-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
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| Structure |
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| Formula |
C35H45F3N4O3
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| Molecular Weight |
626.764
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| Canonical SMILES |
CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC(F)F)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
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| InChI |
InChI=1S/C35H45F3N4O3/c1-4-23(3)33(34(43)44)41-21-27(31(22-41)26-7-6-8-28(36)18-26)20-40-15-13-25(14-16-40)32-19-29(39-42(32)5-2)17-24-9-11-30(12-10-24)45-35(37)38/h6-12,18-19,23,25,27,31,33,35H,4-5,13-17,20-22H2,1-3H3,(H,43,44)/t23-,27+,31-,33-/m1/s1
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| InChIKey |
KXTISGVXSYBLGP-KLTPPHAJSA-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