RI01722426 | Ubrogepant,1TMS,isomer#2 | JsmolC[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C)C2=NC=CC=C24)C(=O)N1CC(F)(F)F | TMS | 621.2383 | Semi standard non polar | 3903.7722 |
RI01722425 | Ubrogepant,1TMS,isomer#1 | JsmolC[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C24)[Si](C)(C)C)C(=O)N1CC(F)(F)F | TMS | 621.2383 | Semi standard non polar | 4021.3545 |
RI01722424 | Ubrogepant,2TBDMS,isomer#1 | JsmolC[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=NC=CC=C24)[Si](C)(C)C(C)(C)C)C(=O)N1CC(F)(F)F | TBDMS | 777.3717 | Standard non polar | 4359.4834 |
RI01722423 | Ubrogepant,1TBDMS,isomer#2 | JsmolC[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=NC=CC=C24)C(=O)N1CC(F)(F)F | TBDMS | 663.2853 | Standard non polar | 4078.4575 |
RI01722422 | Ubrogepant,1TBDMS,isomer#1 | JsmolC[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C24)[Si](C)(C)C(C)(C)C)C(=O)N1CC(F)(F)F | TBDMS | 663.2853 | Standard non polar | 4139.2 |
RI01722421 | Ubrogepant,2TMS,isomer#1 | JsmolC[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C)C2=NC=CC=C24)[Si](C)(C)C)C(=O)N1CC(F)(F)F | TMS | 693.2778 | Standard non polar | 3958.681 |
RI01722420 | Ubrogepant,1TMS,isomer#2 | JsmolC[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C)C2=NC=CC=C24)C(=O)N1CC(F)(F)F | TMS | 621.2383 | Standard non polar | 3872.3894 |
RI01722419 | Ubrogepant,1TMS,isomer#1 | JsmolC[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C24)[Si](C)(C)C)C(=O)N1CC(F)(F)F | TMS | 621.2383 | Standard non polar | 3928.4958 |
RI01722418 | Elexacaftor/Ivacaftor/Tezacaftor,1TBDMS,isomer#1 | JsmolCC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C(C)(C)C | TBDMS | 711.321 | Standard polar | 4810.203 |
RI01722417 | Elexacaftor/Ivacaftor/Tezacaftor,1TMS,isomer#1 | JsmolCC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C | TMS | 669.274 | Standard polar | 4798.5513 |
RI01722416 | Elexacaftor/Ivacaftor/Tezacaftor,1TBDMS,isomer#1 | JsmolCC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C(C)(C)C | TBDMS | 711.321 | Semi standard non polar | 3988.881 |
RI01722415 | Elexacaftor/Ivacaftor/Tezacaftor,1TMS,isomer#1 | JsmolCC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C | TMS | 669.274 | Semi standard non polar | 3798.845 |
RI01722414 | Elexacaftor/Ivacaftor/Tezacaftor,1TBDMS,isomer#1 | JsmolCC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C(C)(C)C | TBDMS | 711.321 | Standard non polar | 4585.565 |
RI01722413 | Elexacaftor/Ivacaftor/Tezacaftor,1TMS,isomer#1 | JsmolCC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C | TMS | 669.274 | Standard non polar | 4339.5815 |
RI01722412 | Entrectinib,2TBDMS,isomer#3 | JsmolCN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | TBDMS | 788.4441 | Standard polar | 5730.6694 |
RI01722411 | Entrectinib,2TBDMS,isomer#2 | JsmolCN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | TBDMS | 788.4441 | Standard polar | 5639.997 |
RI01722410 | Entrectinib,2TBDMS,isomer#1 | JsmolCN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1 | TBDMS | 788.4441 | Standard polar | 5653.175 |
RI01722409 | Entrectinib,1TBDMS,isomer#3 | JsmolCN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | TBDMS | 674.3576 | Standard polar | 6139.158 |
RI01722408 | Entrectinib,1TBDMS,isomer#2 | JsmolCN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1 | TBDMS | 674.3576 | Standard polar | 6015.4614 |
RI01722407 | Entrectinib,1TBDMS,isomer#1 | JsmolCN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1 | TBDMS | 674.3576 | Standard polar | 5921.189 |
RI01722406 | Entrectinib,3TMS,isomer#1 | JsmolCN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | TMS | 776.3897 | Standard polar | 5381.2134 |
RI01722405 | Entrectinib,2TMS,isomer#3 | JsmolCN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | TMS | 704.3502 | Standard polar | 5748.91 |
RI01722404 | Entrectinib,2TMS,isomer#2 | JsmolCN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | TMS | 704.3502 | Standard polar | 5616.061 |
RI01722403 | Entrectinib,2TMS,isomer#1 | JsmolCN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1 | TMS | 704.3502 | Standard polar | 5670.2373 |
RI01722402 | Entrectinib,1TMS,isomer#3 | JsmolCN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | TMS | 632.3107 | Standard polar | 6120.914 |