Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Cc4nnc(C(C)NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C)=O)c4 |
InChI | InChI | 1.03 | InChI=1S/C21H22F3N5O/c1-11-8-16(29-28-11)13(3)27-19(30)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,30)(H,28,29)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | YRNNMQCLHYNIHR-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc(C)[nH]n4 |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc(C)[nH]n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(n[nH]1)[C@@H](C)NC(=O)c2c(c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(n[nH]1)C(C)NC(=O)c2c(c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C |