Structure details of probe TP-020 and control TP-020n
| TP-020 | TP-020n | |
|---|---|---|
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| IUPAC name | N-(4-chloro-2,6-difluoro-phenyl)-1-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrimidin-2-yl]-7-(2-oxopyrrolidin-1-yl)indoline-5-sulfonamide | 1-(5-aminopyrimidin-2-yl)-N-(4-chloro-2,6-difluoro-phenyl)-7-(2-oxopyrrolidin-1-yl)indoline-5-sulfonamide |
| Molecular weight | 654.01 g/mol | 520.94 g/mol |
| SMILES | Cn1c(cc(C(F)(F)F)n1)c1cnc(nc1)N1CCc2cc(cc(c12)N1CCCC1=O)S(Nc1c(cc(cc1F)[Cl])F)(=O)=O | C1CC(N(C1)c1cc(cc2CCN(c12)c1ncc(cn1)N)S(Nc1c(cc(cc1F)[Cl])F)(=O)=O)=O |
| InChi | InChI=1S/C27H21ClF5N7O3S/c1-38-20(11-22(36-38)27(31,32)33)15-12-34-26(35-13-15)40-6-4-14-7-17(10-21(25(14)40)39-5-2-3-23(39)41)44(42,43)37-24-18(29)8-16(28)9-19(24)30/h7-13,37H,2-6H2,1H3 | InChI=1S/C22H19ClF2N6O3S/c23-13-7-16(24)20(17(25)8-13)29-35(33,34)15-6-12-3-5-31(22-27-10-14(26)11-28-22)21(12)18(9-15)30-4-1-2-19(30)32/h6-11,29H,1-5,26H2 |
| InChi key | VSZRYLHBOKTNBO-UHFFFAOYSA-N | SBCFKMYFTAVDHK-UHFFFAOYSA-N |
| Molecular formular | C27H21ClF5N7O3S | C22H19ClF2N6O3S |
| Number of chiral centres | 0 | 6 |
| Number of rotational bonds | 7 | 5 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 1 | 2 |