90F
~{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]propanamide
| Created: | 2021-12-28 |
| Last modified: | 2022-03-30 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 81 |
| Chiral Atom Count | 1 |
| Bond Count | 86 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
|---|---|
| Name | ~{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]propanamide |
| Systematic Name (OpenEye OEToolkits) | ~{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]propanamide |
| Formula | C32 H36 Cl2 F N7 O3 |
| Molecular Weight | 656.578 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[CH](C)c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6CCOCC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(cc(c1Nc2c3cc(ccc3[nH]n2)OC(C)c4c(cncc4Cl)Cl)F)N5CCC(CC5)N6CCOCC6 |
| Canonical SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6CCOCC6 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(cc(c1Nc2c3cc(ccc3[nH]n2)O[C@H](C)c4c(cncc4Cl)Cl)F)N5CCC(CC5)N6CCOCC6 |
| InChI | InChI | 1.03 | InChI=1S/C32H36Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h4-5,14-20H,3,6-13H2,1-2H3,(H,37,43)(H2,38,39,40)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | DZCSXXJKTFXZJX-LJQANCHMSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 162679617 |
