L80
Summary
| Name: | (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol |
| Formula: | C23 H23 Cl2 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 543.369 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R})-4-[(3~{S},4~{S})-4-[2-[[1-[(1~{R})-2,2-bis(fluoranyl)cyclopropyl]-5-chloranyl-pyrazol-4-yl]amino]-6-chloranyl-quinazolin-7-yl]-3-fluoranyl-piperidin-1-yl]oxolan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1COCC1N1CC(F)C(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl |
| InChI | InChI | 1.03 | InChI=1S/C23H23Cl2F3N6O2/c24-14-3-11-6-29-22(32-17-7-30-34(21(17)25)20-5-23(20,27)28)31-16(11)4-13(14)12-1-2-33(8-15(12)26)18-9-36-10-19(18)35/h3-4,6-7,12,15,18-20,35H,1-2,5,8-10H2,(H,29,31,32)/t12-,15+,18+,19-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | JCYBYWFFRFKLHB-FYTJDIJESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1COC[C@H]1N2CC[C@H]([C@H](F)C2)c3cc4nc(Nc5cnn([C@@H]6CC6(F)F)c5Cl)ncc4cc3Cl |
| SMILES | CACTVS | 3.385 | O[CH]1COC[CH]1N2CC[CH]([CH](F)C2)c3cc4nc(Nc5cnn([CH]6CC6(F)F)c5Cl)ncc4cc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c2cnc(nc2cc(c1Cl)[C@@H]3CCN(C[C@H]3F)[C@@H]4COC[C@@H]4O)Nc5cnn(c5Cl)[C@@H]6CC6(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c2cnc(nc2cc(c1Cl)C3CCN(CC3F)C4COCC4O)Nc5cnn(c5Cl)C6CC6(F)F |
