NG7
Summary
| Name: | 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromet hyl)phenyl}benzamide |
| Synonyms: | HG-7-85-01 |
| Formula: | C31 H31 F3 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 608.677 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide |
| OpenEye OEToolkits | 1.7.6 | 3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H31F3N6O2S/c1-2-39-12-14-40(15-13-39)18-22-8-9-23(17-24(22)31(32,33)34)35-28(42)21-5-3-4-20(16-21)25-10-11-26-29(36-25)43-30(37-26)38-27(41)19-6-7-19/h3-5,8-11,16-17,19H,2,6-7,12-15,18H2,1H3,(H,35,42)(H,37,38,41) |
| InChIKey | InChI | 1.03 | VTWWRKFUHCSCEW-UHFFFAOYSA-N |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1CN2CCN(CC)CC2)NC(=O)c6cc(c3nc4sc(nc4cc3)NC(=O)C5CC5)ccc6 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F |
| SMILES | CACTVS | 3.370 | CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3cccc(c3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3cccc(c3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6 |
