YOS
Summary
| Name: | [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid |
| Formula: | C27 H30 F N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 463.544 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[4-[4-(5-fluoranyl-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]cyclohexyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(c(OC)cc1)c1ccnc2[NH]c(cc12)C1=CCN(CC1)C1CCC(CC(=O)O)CC1 |
| InChI | InChI | 1.03 | InChI=1S/C27H30FN3O3/c1-34-25-7-4-19(28)15-22(25)21-8-11-29-27-23(21)16-24(30-27)18-9-12-31(13-10-18)20-5-2-17(3-6-20)14-26(32)33/h4,7-9,11,15-17,20H,2-3,5-6,10,12-14H2,1H3,(H,29,30)(H,32,33)/t17-,20- |
| InChIKey | InChI | 1.03 | DZZGVCFHAAYUAE-IRJFHVNHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC4)[C@H]5CC[C@@H](CC5)CC(O)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC4)[CH]5CC[CH](CC5)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1c2ccnc3c2cc([nH]3)C4=CCN(CC4)C5CCC(CC5)CC(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1c2ccnc3c2cc([nH]3)C4=CCN(CC4)C5CCC(CC5)CC(=O)O)F |
