XY3
Summary
| Name: | 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide |
| Formula: | C29 H31 F3 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 568.59 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide |
| OpenEye OEToolkits | 1.7.0 | 5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]ethynyl]-1-methyl-imidazole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c4ncc(C#Cc1c(ccc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CCO)CC3)C)n4C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F |
| SMILES | CACTVS | 3.370 | Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO |
| InChI | InChI | 1.03 | InChI=1S/C29H31F3N6O3/c1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41) |
| InChIKey | InChI | 1.03 | GOLRXYBFRBKBAG-UHFFFAOYSA-N |
