General Information of the Compound
| Compound ID |
CP0861776
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-((S)-2-amino-4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-4-oxobutanoyl)-4-methylpyrrolidine-2-carbonitrile bis(2,2,2-trifluoroacetate)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H33F8N5O6
|
||||||||||||||||||
| Molecular Weight |
723.618
|
||||||||||||||||||
| Canonical SMILES |
C[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H31F2N5O2.2C2HF3O2/c1-18-14-23(16-30)34(17-18)27(36)24(31)15-25(35)32-10-12-33(13-11-32)26(19-2-6-21(28)7-3-19)20-4-8-22(29)9-5-20;2*3-2(4,5)1(6)7/h2-9,18,23-24,26H,10-15,17,31H2,1H3;2*(H,6,7)/t18-,23-,24-;;/m0../s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HDXZOWGSVDNLMU-LRIFENCASA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound