3JD
Summary
| Name: | 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide |
| Synonyms: | Niraparib |
| Formula: | C19 H20 N4 O |
| Formal charge: | 0 |
| Formula weight: | 320.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N |
| InChI | InChI | 1.03 | InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | PCHKPVIQAHNQLW-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[C@@H]4CCCNC4 |
| SMILES | CACTVS | 3.385 | NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[CH]4CCCNC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4CCCNC4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)C4CCCNC4 |
