0W2
Summary
| Name: | 1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]urea |
| Formula: | C29 H34 Cl F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 525.057 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]urea |
| OpenEye OEToolkits | 1.7.6 | 1-(2-adamantyl)-3-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxidanylidene-propan-2-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N3N(c1c(F)cccc1)C(c2ccccc2Cl)CC3)C(NC(=O)NC6C4CC5CC(C4)CC6C5)C |
| InChI | InChI | 1.03 | InChI=1S/C29H34ClFN4O2/c1-17(32-29(37)33-27-20-13-18-12-19(15-20)16-21(27)14-18)28(36)34-11-10-25(22-6-2-3-7-23(22)30)35(34)26-9-5-4-8-24(26)31/h2-9,17-21,25,27H,10-16H2,1H3,(H2,32,33,37)/t17-,18-,19+,20-,21+,25+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | LXBLKHIMAYSNHU-XIQYYDOXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4CC[C@@H](N4c5ccccc5F)c6ccccc6Cl |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4CC[CH](N4c5ccccc5F)c6ccccc6Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N1CC[C@@H](N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC(C5)CC4C6 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)N1CCC(N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC(C5)CC4C6 |
