I6C
Summary
| Name: | 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide |
| Formula: | C32 H34 F3 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 605.653 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide |
| OpenEye OEToolkits | 2.0.7 | 3-[2-(cyclopropylcarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-~{N}-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(cc(CN2CCN(CC)CC2)c1)NC(=O)c1cc(c2ccc3nc(cn3n2)NC(=O)C2CC2)c(C)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C32H34F3N7O2/c1-3-40-10-12-41(13-11-40)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22/h4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43) |
| InChIKey | InChI | 1.03 | QXTJBILZOATCLN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCN(CC1)Cc2cc(NC(=O)c3ccc(C)c(c3)c4ccc5nc(NC(=O)C6CC6)cn5n4)cc(c2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCN1CCN(CC1)Cc2cc(NC(=O)c3ccc(C)c(c3)c4ccc5nc(NC(=O)C6CC6)cn5n4)cc(c2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3ccc(c(c3)c4ccc5nc(cn5n4)NC(=O)C6CC6)C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3ccc(c(c3)c4ccc5nc(cn5n4)NC(=O)C6CC6)C)C(F)(F)F |
