S4R
Summary
| Name: | Itacitinib |
| Synonyms: | 2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile |
| Formula: | C26 H23 F4 N9 O |
| Formal charge: | 0 |
| Formula weight: | 553.514 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) |
| InChIKey | InChI | 1.06 | KTBSXLIQKWEBRB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56 |
| SMILES | CACTVS | 3.385 | Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)c3cnn(c3)C4(CN(C4)C5CCN(CC5)C(=O)c6ccnc(c6F)C(F)(F)F)CC#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)c3cnn(c3)C4(CN(C4)C5CCN(CC5)C(=O)c6ccnc(c6F)C(F)(F)F)CC#N |
