4LY
Summary
| Name: | [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile |
| Formula: | C28 H29 F2 N9 O2 S |
| Formal charge: | 0 |
| Formula weight: | 593.651 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[4-[2-[[3,5-bis(fluoranyl)-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonyl-azetidin-3-yl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(CC)N1CC(C1)(CC#N)n1ncc(c1)c1nc(Nc2cc(F)c(C3=CCN(C)CC3)c(F)c2)nc2[NH]ccc21 |
| InChI | InChI | 1.03 | InChI=1S/C28H29F2N9O2S/c1-3-42(40,41)38-16-28(17-38,7-8-31)39-15-19(14-33-39)25-21-4-9-32-26(21)36-27(35-25)34-20-12-22(29)24(23(30)13-20)18-5-10-37(2)11-6-18/h4-5,9,12-15H,3,6-7,10-11,16-17H2,1-2H3,(H2,32,34,35,36) |
| InChIKey | InChI | 1.03 | MXGPFEUZRMBECL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36 |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)C)F |
