YNK
Summary
| Name: | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile |
| Formula: | C23 H26 F3 N6 O P |
| Formal charge: | 0 |
| Formula weight: | 490.461 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | JDJOUBVVSQDIRC-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CC[C@@H](CN1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(C#N)c4[P](C)(C)=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC1(C)CC[CH](CN1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(C#N)c4[P](C)(C)=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CC[C@@H](CN1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(c4P(=O)(C)C)C#N)C(F)(F)F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCC(CN1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(c4P(=O)(C)C)C#N)C(F)(F)F)C |
