453
Summary
| Name: | (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide |
| Formula: | C26 H22 F N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 499.496 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide |
| OpenEye OEToolkits | 1.9.2 | (4S)-4-[4-fluoranyl-3-(pyridin-2-ylmethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc2ccc(cc2C(=O)NCc1ncccc1)C5NC(=O)NC(=C5C(=O)Nc3cc4c(cc3)nnc4)C |
| InChI | InChI | 1.03 | InChI=1S/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | BLMBNKDQXGINRE-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3ccccn3)C(=O)Nc4ccc5[nH]ncc5c4 |
| SMILES | CACTVS | 3.385 | CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3ccccn3)C(=O)Nc4ccc5[nH]ncc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3ccccn3)F)C(=O)Nc4ccc5c(c4)cn[nH]5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3ccccn3)F)C(=O)Nc4ccc5c(c4)cn[nH]5 |
