A1CNF
Summary
| Name: | (7P)-N-[(1R)-3-amino-1-(6-methoxypyridin-3-yl)-3-oxopropyl]-7-(3-chlorophenyl)-5,6-dimethyl-4-(3-{[2-(trifluoromethyl)phenyl]methyl}azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide |
| Formula: | C35 H33 Cl F3 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 692.13 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (7P)-N-[(1R)-3-amino-1-(6-methoxypyridin-3-yl)-3-oxopropyl]-7-(3-chlorophenyl)-5,6-dimethyl-4-(3-{[2-(trifluoromethyl)phenyl]methyl}azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(1~{R})-3-azanyl-1-(6-methoxypyridin-3-yl)-3-oxidanylidene-propyl]-7-(3-chlorophenyl)-5,6-dimethyl-4-[3-[[2-(trifluoromethyl)phenyl]methyl]azetidin-1-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1ccc(cn1)C(CC(N)=O)NC(=O)c1nc2c(c(n1)N1CC(Cc3ccccc3C(F)(F)F)C1)c(C)c(C)n2c1cccc(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C35H33ClF3N7O3/c1-19-20(2)46(25-9-6-8-24(36)14-25)33-30(19)32(45-17-21(18-45)13-22-7-4-5-10-26(22)35(37,38)39)43-31(44-33)34(48)42-27(15-28(40)47)23-11-12-29(49-3)41-16-23/h4-12,14,16,21,27H,13,15,17-18H2,1-3H3,(H2,40,47)(H,42,48)/t27-/m1/s1 |
| InChIKey | InChI | 1.06 | ZZEVKKCWUXSHRE-HHHXNRCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cn1)[C@@H](CC(N)=O)NC(=O)c2nc(N3CC(C3)Cc4ccccc4C(F)(F)F)c5c(C)c(C)n(c6cccc(Cl)c6)c5n2 |
| SMILES | CACTVS | 3.385 | COc1ccc(cn1)[CH](CC(N)=O)NC(=O)c2nc(N3CC(C3)Cc4ccccc4C(F)(F)F)c5c(C)c(C)n(c6cccc(Cl)c6)c5n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(n(c2c1c(nc(n2)C(=O)N[C@H](CC(=O)N)c3ccc(nc3)OC)N4CC(C4)Cc5ccccc5C(F)(F)F)c6cccc(c6)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(n(c2c1c(nc(n2)C(=O)NC(CC(=O)N)c3ccc(nc3)OC)N4CC(C4)Cc5ccccc5C(F)(F)F)c6cccc(c6)Cl)C |
