General Information of the Compound
| Compound ID |
CP0415240
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| Compound Name |
2-((S)-5-chloro-1'-((3S,4R)-4-(2,4-difluorophenyl)-1-(tetrahydro-2H-pyran-4-yl)pyrrolidine-3-carbonyl)-6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-3-yl)-2-methylpropanenitrile
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| Structure |
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| Formula |
C32H35ClF3N3O3
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| Molecular Weight |
602.097
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| Canonical SMILES |
CC(C)(C#N)[C@H]1OC2(CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C2CCOCC2)c2cc(F)c(Cl)cc12
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| InChI |
InChI=1S/C32H35ClF3N3O3/c1-31(2,18-37)29-22-14-26(33)28(36)15-25(22)32(42-29)7-9-38(10-8-32)30(40)24-17-39(20-5-11-41-12-6-20)16-23(24)21-4-3-19(34)13-27(21)35/h3-4,13-15,20,23-24,29H,5-12,16-17H2,1-2H3/t23-,24+,29-/m0/s1
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| InChIKey |
GTNSRGRUCFLVRE-IRYADYCUSA-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