A1IS8
Summary
| Name: | 4-[(3~{S})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile |
| Formula: | C19 H21 F N6 O |
| Formal charge: | 0 |
| Formula weight: | 368.408 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(3~{S})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H21FN6O/c20-15-4-7-26(12-15)19-22-5-3-17(24-19)13-2-1-6-25(11-13)18(27)14-8-16(9-21)23-10-14/h3,5,8,10,13,15,23H,1-2,4,6-7,11-12H2/t13-,15+/m0/s1 |
| InChIKey | InChI | 1.06 | IFZRSKADNXCPNJ-DZGCQCFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | F[C@@H]1CCN(C1)c2nccc(n2)[C@H]3CCCN(C3)C(=O)c4c[nH]c(c4)C#N |
| SMILES | CACTVS | 3.385 | F[CH]1CCN(C1)c2nccc(n2)[CH]3CCCN(C3)C(=O)c4c[nH]c(c4)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1[C@H]2CCCN(C2)C(=O)c3cc([nH]c3)C#N)N4CC[C@H](C4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1C2CCCN(C2)C(=O)c3cc([nH]c3)C#N)N4CCC(C4)F |
