General Information of the Compound
| Compound ID |
CP0462064
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| Compound Name |
(3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
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| Structure |
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| Formula |
C20H25F3N4O5S
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| Molecular Weight |
490.504
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| Canonical SMILES |
Cn1cnc(c1)S(=O)(=O)N1C[C@H](Nc2cccc(OC(F)(F)F)c2)[C@H](C1)C1OCCCCO1
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| InChI |
InChI=1S/C20H25F3N4O5S/c1-26-12-18(24-13-26)33(28,29)27-10-16(19-30-7-2-3-8-31-19)17(11-27)25-14-5-4-6-15(9-14)32-20(21,22)23/h4-6,9,12-13,16-17,19,25H,2-3,7-8,10-11H2,1H3/t16-,17-/m0/s1
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| InChIKey |
HQHRLCIBURDWED-IRXDYDNUSA-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