A1EEW
(2~{S})-~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-2-cyano-3-cyclopropyl-propanamide
| Created: | 2024-10-31 |
| Last modified: | 2025-10-22 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 89 |
| Chiral Atom Count | 2 |
| Bond Count | 95 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
|---|---|
| Name | (2~{S})-~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-2-cyano-3-cyclopropyl-propanamide |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-2-cyano-3-cyclopropyl-propanamide |
| Formula | C36 H39 Cl2 F N8 O3 |
| Molecular Weight | 721.651 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[CH](Oc1ccc2[nH]nc(Nc3c(F)cc(cc3NC(=O)[CH](CC4CC4)C#N)N5CCC(CC5)N6CCOCC6)c2c1)c7c(Cl)cncc7Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)Nc4c(cc(cc4F)N5CCC(CC5)N6CCOCC6)NC(=O)C(CC7CC7)C#N |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](Oc1ccc2[nH]nc(Nc3c(F)cc(cc3NC(=O)[C@@H](CC4CC4)C#N)N5CCC(CC5)N6CCOCC6)c2c1)c7c(Cl)cncc7Cl |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@H](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)Nc4c(cc(cc4F)N5CCC(CC5)N6CCOCC6)NC(=O)[C@@H](CC7CC7)C#N |
| InChI | InChI | 1.06 | InChI=1S/C36H39Cl2FN8O3/c1-21(33-28(37)19-41-20-29(33)38)50-26-4-5-31-27(17-26)35(45-44-31)43-34-30(39)15-25(16-32(34)42-36(48)23(18-40)14-22-2-3-22)46-8-6-24(7-9-46)47-10-12-49-13-11-47/h4-5,15-17,19-24H,2-3,6-14H2,1H3,(H,42,48)(H2,43,44,45)/t21-,23+/m1/s1 |
| InChIKey | InChI | 1.06 | CRSNSQWEEMLLEQ-GGAORHGYSA-N |
