39F
Summary
| Name: | trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide |
| Formula: | C26 H30 Cl N7 O |
| Formal charge: | 0 |
| Formula weight: | 492.016 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-1~{H}-imidazol-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(nc(C(Cc1ccccc1)NC(=O)C2CCC(CC2)CN)nc3Cl)c4ccc5c(c4)nnc5N |
| InChI | InChI | 1.03 | InChI=1S/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | IOLSRAXZCKDSPO-FIKGOQFSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4 |
| SMILES | CACTVS | 3.385 | NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN |
