YUZ
Summary
| Name: | 7-[(1~{S})-1-[1-(3-azanylpropyl)pyrazol-4-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C25 H27 F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 498.57 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[1-(3-azanylpropyl)pyrazol-4-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H27FN4O4S/c1-15(18-12-28-30(13-18)10-4-9-27)19-5-3-6-20-22(24(25(31)32)29-23(19)20)16-7-8-17(21(26)11-16)14-35(2,33)34/h3,5-8,11-13,15,29H,4,9-10,14,27H2,1-2H3,(H,31,32)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | YERTVEMSYIMXQP-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](c1cnn(CCCN)c1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES | CACTVS | 3.385 | C[CH](c1cnn(CCCN)c1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)c4cnn(c4)CCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)c4cnn(c4)CCCN |
