A1A1Q
Summary
| Name: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide |
| Formula: | C28 H26 Cl2 F2 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 575.434 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-[(~{E})-3-oxidanylidene-3-piperidin-1-yl-prop-1-enyl]-1~{H}-pyrrole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(/C=C/c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C28H26Cl2F2N4O3/c29-17-5-6-18(22(32)13-17)27-19(15-34-23(27)8-9-26(38)36-10-2-1-3-11-36)28(39)35-24(14-25(33)37)16-4-7-21(31)20(30)12-16/h4-9,12-13,15,24,34H,1-3,10-11,14H2,(H2,33,37)(H,35,39)/b9-8+/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | WQUCFJCZXPDBNP-KDLSMAQYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCCCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4 |
| SMILES | CACTVS | 3.385 | NC(=O)C[CH](NC(=O)c1c[nH]c(C=CC(=O)N2CCCCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCCCC4)Cl)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCCCC4)Cl)F |
