About 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone (PubChem CID 130466644) has the molecular formula C29H23F3N6O2
and a molecular weight of 544.54 g/mol. Its IUPAC name is 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone.
Molecular Properties
| Compound Name | 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone |
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| PubChem CID | 130466644 |
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| Molecular Formula | C29H23F3N6O2 |
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| Molecular Weight | 544.54 g/mol |
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| Exact Mass | 544.18 |
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| IUPAC Name | 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone |
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| SMILES | Cc1cn(-c2cc(C(O)C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C29H23F3N6O2/c1-17-5-6-19(12-25(17)37-28-34-9-7-24(36-28)20-4-3-8-33-14-20)26(39)27(40)21-10-22(29(30,31)32)13-23(11-21)38-15-18(2)35-16-38/h3-16,27,40H,1-2H3,(H,34,36,37) |
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| InChIKey | LNMSBDOIMIYBOV-UHFFFAOYSA-N |
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| XLogP | 6.02 |
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| TPSA | 105.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.54 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The IUPAC name of 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone (CID 130466644) is 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone is Cc1cn(-c2cc(C(O)C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The InChIKey is LNMSBDOIMIYBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2/c1-17-5-6-19(12-25(17)37-28-34-9-7-24(36-28)20-4-3-8-33-14-20)26(39)27(40)21-10-22(29(30,31)32)13-23(11-21)38-15-18(2)35-16-38/h3-16,27,40H,1-2H3,(H,34,36,37).
What are the key properties of 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone has a molecular weight of 544.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 130466644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).