82B
Summary
| Name: | 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide |
| Formula: | C26 H30 Br N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 552.466 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-2',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 3-[(4-bromanyl-1-methyl-pyrrol-2-yl)carbonylamino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-yl-ethyl]spiro[2,4-dihydropyrrolo[3,4-c]pyrazole-6,1'-cyclopropane]-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(n(c1)C)C(=O)Nc2c5c(nn2)C6(N(C(=O)NC(c3ccccc3)CN4CCCC4)C5)CC6 |
| InChI | InChI | 1.03 | InChI=1S/C26H30BrN7O2/c1-32-14-18(27)13-21(32)24(35)29-23-19-15-34(26(9-10-26)22(19)30-31-23)25(36)28-20(16-33-11-5-6-12-33)17-7-3-2-4-8-17/h2-4,7-8,13-14,20H,5-6,9-12,15-16H2,1H3,(H,28,36)(H2,29,30,31,35)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | FWWFONGGISSNJV-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN4CCCC4)c5ccccc5)C36CC6 |
| SMILES | CACTVS | 3.385 | Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[CH](CN4CCCC4)c5ccccc5)C36CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1cc(cc1C(=O)Nc2c3c(n[nH]2)C4(CC4)N(C3)C(=O)N[C@H](CN5CCCC5)c6ccccc6)Br |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1cc(cc1C(=O)Nc2c3c(n[nH]2)C4(CC4)N(C3)C(=O)NC(CN5CCCC5)c6ccccc6)Br |
