FEW
Summary
Name: | 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide |
Formula: | C31 H31 F3 N6 O |
Formal charge: | 0 |
Formula weight: | 560.613 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C31H31F3N6O/c1-21(2)28-7-5-24(16-23(28)4-6-27-18-36-29-19-35-8-9-40(27)29)30(41)37-26-15-22(14-25(17-26)31(32,33)34)20-39-12-10-38(3)11-13-39/h5,7-9,14-19,21H,10-13,20H2,1-3H3,(H,37,41) |
InChIKey | InChI | 1.03 | IUGBGEUCXVKGQK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F |
SMILES | CACTVS | 3.385 | CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C |