Structure details of probe TP-050 and control TP-050n
| TP-050 | TP-050n | |
|---|---|---|
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| IUPAC name | (3R)-3-[2-[[5-chloro-3-(difluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxo-pyrazolo[1,5-a]pyrazin-5-yl]butanenitrile | (3S)-3-[2-[[5-chloro-3-(difluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxo-pyrazolo[1,5-a]pyrazin-5-yl]butanenitrile |
| Molecular weight | 380.1 g/mol | 380.1 g/mol |
| SMILES | CC1=CN(C(c2cc(Cn3c(cc(C(F)F)n3)[Cl])nn12)=O)[C@H](C)CC#N | CC1=CN(C(c2cc(Cn3c(cc(C(F)F)n3)[Cl])nn12)=O)[C@@H](C)CC#N |
| InChi | InChI=1S/C16H15ClF2N6O/c1-9(3-4-20)23-7-10(2)25-13(16(23)26)5-11(21-25)8-24-14(17)6-12(22-24)15(18)19/h5-7,9,15H,3,8H2,1-2H3/t9-/m1/s1 | InChI=1S/C16H15ClF2N6O/c1-9(3-4-20)23-7-10(2)25-13(16(23)26)5-11(21-25)8-24-14(17)6-12(22-24)15(18)19/h5-7,9,15H,3,8H2,1-2H3/t9-/m0/s1 |
| InChi key | BEBDKSYNJJVZSO-SECBINFHSA-N | BEBDKSYNJJVZSO-VIFPVBQESA-N |
| Molecular formular | C16H15ClF2N6O | C16H15ClF2N6O |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 0 | 0 |