A1CGK
Summary
| Name: | (2S,3R)-1-{5-fluoro-2-[(5P)-1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl]pyrimidin-4-yl}-3-methylpiperidine-2-carboxylic acid |
| Formula: | C24 H22 F2 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 480.467 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S,3R)-1-{5-fluoro-2-[(5P)-1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl]pyrimidin-4-yl}-3-methylpiperidine-2-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},3~{R})-1-[5-fluoranyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methyl-piperidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C1C(C)CCCN1c1nc(ncc1F)c1nn(Cc2ccccc2F)c(c1)c1ccon1 |
| InChI | InChI | 1.06 | InChI=1S/C24H22F2N6O3/c1-14-5-4-9-31(21(14)24(33)34)23-17(26)12-27-22(28-23)19-11-20(18-8-10-35-30-18)32(29-19)13-15-6-2-3-7-16(15)25/h2-3,6-8,10-12,14,21H,4-5,9,13H2,1H3,(H,33,34)/t14-,21+/m1/s1 |
| InChIKey | InChI | 1.06 | OREKZCCNTFVURN-SZNDQCEHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCCN([C@@H]1C(O)=O)c2nc(ncc2F)c3cc(n(Cc4ccccc4F)n3)c5ccon5 |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN([CH]1C(O)=O)c2nc(ncc2F)c3cc(n(Cc4ccccc4F)n3)c5ccon5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H]1CCCN([C@@H]1C(=O)O)c2c(cnc(n2)c3cc(n(n3)Cc4ccccc4F)c5ccon5)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCCN(C1C(=O)O)c2c(cnc(n2)c3cc(n(n3)Cc4ccccc4F)c5ccon5)F |
