A1JMR
Summary
| Name: | 4-[3-[4-[[(3~{S},4~{R})-3-fluoranyl-1-methyl-piperidin-4-yl]amino]-1-[2,2,2-tris(fluoranyl)ethyl]indol-2-yl]prop-2-ynylamino]-3-methoxy-~{N}-methyl-benzamide |
| Formula: | C28 H31 F4 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 545.572 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[3-[4-[[(3~{S},4~{R})-3-fluoranyl-1-methyl-piperidin-4-yl]amino]-1-[2,2,2-tris(fluoranyl)ethyl]indol-2-yl]prop-2-ynylamino]-3-methoxy-~{N}-methyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H31F4N5O2/c1-33-27(38)18-9-10-24(26(14-18)39-3)34-12-5-6-19-15-20-22(35-23-11-13-36(2)16-21(23)29)7-4-8-25(20)37(19)17-28(30,31)32/h4,7-10,14-15,21,23,34-35H,11-13,16-17H2,1-3H3,(H,33,38)/t21-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | NKRKBSQLUPEVCZ-JTHBVZDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1 |
| SMILES | CACTVS | 3.385 | CNC(=O)c1ccc(NCC#Cc2cc3c(N[CH]4CCN(C)C[CH]4F)cccc3n2CC(F)(F)F)c(OC)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)N[C@@H]4CCN(C[C@@H]4F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCN(CC4F)C |
