Structure details of probe TP-004 and control TPn-004
| TP-004 | TPn-004 | |
|---|---|---|
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| IUPAC name | (3R)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol | 8-phenyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine |
| Molecular weight | 363.1 g/mol | 263.1 g/mol |
| SMILES | Cc1c(cnc(n1)N1CC[C@H](C1)O)c1cc(cc2c1cn[nH]2)C(F)(F)F | c1ccc(cc1)c1cc(cn2cnnc12)C(F)(F)F |
| InChi | InChI=1S/C17H16F3N5O/c1-9-13(6-21-16(23-9)25-3-2-11(26)8-25)12-4-10(17(18,19)20)5-15-14(12)7-22-24-15/h4-7,11,26H,2-3,8H2,1H3,(H,22,24)/t11-/m1/s1 | InChI=1S/C13H8F3N3/c14-13(15,16)10-6-11(9-4-2-1-3-5-9)12-18-17-8-19(12)7-10/h1-8H |
| InChi key | BNTAEJNPQLMGDJ-LLVKDONJSA-N | MJRGVNWVYDTECT-UHFFFAOYSA-N |
| Molecular formular | C17H16F3N5O | C13H8F3N3 |
| Number of chiral centres | 1 | 0 |
| Number of rotational bonds | 3 | 2 |
| Number of hydrogen bond acceptors | 8 | 5 |
| Number of hydrogen bond donors | 2 | 0 |