C130H124F6N24O21 — CID 158327250
2-[dideuterio-[2-(4-fluoro-1-propan-2-ylpyrazol-5-yl)-3-pyridinyl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;2-[dideuterio-[2-(4-fluoro-1-propan-2-ylpyrazol-5-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;2-[dideuterio-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;2-[dideuterio-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;2-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;6-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-3-fluoro-2-hydroxybenzaldehyde;2-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde (PubChem CID 158327250) has the molecular formula C130H124F6N24O21 and a molecular weight of 2486.64 g/mol. Its IUPAC name is 2-[dideuterio-[2-(4-fluoro-1-propan-2-ylpyrazol-5-yl)-3-pyridinyl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;2-[dideuterio-[2-(4-fluoro-1-propan-2-ylpyrazol-5-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;2-[dideuterio-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;2-[dideuterio-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;2-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;6-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-3-fluoro-2-hydroxybenzaldehyde;2-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde.
| Compound Name | 2-[dideuterio-[2-(4-fluoro-1-propan-2-ylpyrazol-5-yl)-3-pyridinyl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;2-[dideuterio-[2-(4-fluoro-1-propan-2-ylpyrazol-5-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;2-[dideuterio-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;2-[dideuterio-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;2-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;6-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-3-fluoro-2-hydroxybenzaldehyde;2-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde |
|---|---|
| PubChem CID | 158327250 |
| Molecular Formula | C130H124F6N24O21 |
| Molecular Weight | 2486.64 g/mol |
| Exact Mass | 2485.02 |
| IUPAC Name | 2-[dideuterio-[2-(4-fluoro-1-propan-2-ylpyrazol-5-yl)-3-pyridinyl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;2-[dideuterio-[2-(4-fluoro-1-propan-2-ylpyrazol-5-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;2-[dideuterio-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde;2-[dideuterio-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;2-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-4-fluoro-6-hydroxybenzaldehyde;6-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-3-fluoro-2-hydroxybenzaldehyde;2-[dideuterio-[4-(2-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]methoxy]-6-hydroxybenzaldehyde |
| SMILES | [2H]C([2H])(Oc1cc(F)cc(O)c1C=O)c1cccnc1-c1c(F)cnn1C(C)C.[2H]C([2H])(Oc1cc(F)cc(O)c1C=O)c1cccnc1-c1ccnn1C(C)C.[2H]C([2H])(Oc1cc(F)cc(O)c1C=O)c1cncnc1-c1ccnn1C(C)C.[2H]C([2H])(Oc1ccc(F)c(O)c1C=O)c1cncnc1-c1ccnn1C(C)C.[2H]C([2H])(Oc1cccc(O)c1C=O)c1cccnc1-c1c(F)cnn1C(C)C.[2H]C([2H])(Oc1cccc(O)c1C=O)c1cccnc1-n1ccnc1C(C)C.[2H]C([2H])(Oc1cccc(O)c1C=O)c1cncnc1-c1ccnn1C(C)C |
| InChI | InChI=1S/C19H17F2N3O3.2C19H18FN3O3.C19H19N3O3.2C18H17FN4O3.C18H18N4O3/c1-11(2)24-19(15(21)8-23-24)18-12(4-3-5-22-18)10-27-17-7-13(20)6-16(26)14(17)9-25;1-12(2)23-19(15(20)9-22-23)18-13(5-4-8-21-18)11-26-17-7-3-6-16(25)14(17)10-24;1-12(2)23-16(5-7-22-23)19-13(4-3-6-21-19)11-26-18-9-14(20)8-17(25)15(18)10-24;1-13(2)18-21-9-10-22(18)19-14(5-4-8-20-19)12-25-17-7-3-6-16(24)15(17)11-23;1-11(2)23-15(3-4-22-23)18-12(7-20-10-21-18)9-26-17-6-13(19)5-16(25)14(17)8-24;1-11(2)23-15(5-6-22-23)17-12(7-20-10-21-17)9-26-16-4-3-14(19)18(25)13(16)8-24;1-12(2)22-15(6-7-21-22)18-13(8-19-11-20-18)10-25-17-5-3-4-16(24)14(17)9-23/h3-9,11,26H,10H2,1-2H3;2*3-10,12,25H,11H2,1-2H3;3-11,13,24H,12H2,1-2H3;2*3-8,10-11,25H,9H2,1-2H3;3-9,11-12,24H,10H2,1-2H3/i10D2;2*11D2;12D2;2*9D2;10D2 |
| InChIKey | GPOGJTVORRGCIX-UJFGKLKOSA-N |
| XLogP | 24.25 |
| TPSA | 579.35 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2486.64 |
| LogP ≤ 5 | 24.25 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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