3NL
Summary
| Name: | 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide |
| Formula: | C24 H23 Cl N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 490.945 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide |
| OpenEye OEToolkits | 1.9.2 | 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccccc1NC(=O)Nc2cn(nc2)c3cccc(c3)C(=O)Nc4cn(nc4)C5CNCC5 |
| InChI | InChI | 1.03 | InChI=1S/C24H23ClN8O2/c25-21-6-1-2-7-22(21)31-24(35)30-18-12-27-32(15-18)19-5-3-4-16(10-19)23(34)29-17-11-28-33(14-17)20-8-9-26-13-20/h1-7,10-12,14-15,20,26H,8-9,13H2,(H,29,34)(H2,30,31,35)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | IMARJVJNXLXPIX-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccccc1NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[C@H]5CCNC5 |
| SMILES | CACTVS | 3.385 | Clc1ccccc1NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[CH]5CCNC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[C@H]5CCNC5)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)C5CCNC5)Cl |
