W7W
Summary
| Name: | ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide |
| Formula: | C23 H28 F2 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 534.582 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H28F2N8O3S/c1-3-14(2)30-18-10-21(28-12-17(18)23(34)27-8-6-19(24)25)31-20-7-9-26-22(32-20)15-11-29-33(13-15)37(35,36)16-4-5-16/h7,9-14,16,19H,3-6,8H2,1-2H3,(H,27,34)(H2,26,28,30,31,32)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | MXDOLPJSGCLVEB-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4CC4)ncc1C(=O)NCCC(F)F |
| SMILES | CACTVS | 3.385 | CC[CH](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4CC4)ncc1C(=O)NCCC(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)Nc1cc(ncc1C(=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)Nc1cc(ncc1C(=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4 |
