63J
Summary
Name: | 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide |
Formula: | C26 H24 F3 N7 O3 S |
Formal charge: | 0 |
Formula weight: | 571.574 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide |
OpenEye OEToolkits | 2.0.4 | ~{N}-[6-[4-[5-(2-pyridin-2-ylethanoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethyloxy)phenyl]ethanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(c1ncccc1)C(Nc4nnc(CCCCc2nnc(cc2)NC(Cc3cccc(c3)OC(F)(F)F)=O)s4)=O |
InChI | InChI | 1.03 | InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38) |
InChIKey | InChI | 1.03 | PRAAPINBUWJLGA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1 |
SMILES | CACTVS | 3.385 | FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.4 | c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F |