About 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide
5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide (PubChem CID 71255672) has the molecular formula C28H24FN7O3S
and a molecular weight of 557.61 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide.
Molecular Properties
| Compound Name | 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide |
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| PubChem CID | 71255672 |
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| Molecular Formula | C28H24FN7O3S |
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| Molecular Weight | 557.61 g/mol |
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| Exact Mass | 557.16 |
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| IUPAC Name | 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)n(C)c2-c2ccc(F)cc2)cc1Nc1nccc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C28H24FN7O3S/c1-17-6-11-21(15-23(17)34-27-31-14-12-22(33-27)19-5-4-13-30-16-19)32-26(37)24-25(18-7-9-20(29)10-8-18)36(2)28(35-24)40(3,38)39/h4-16H,1-3H3,(H,32,37)(H,31,33,34) |
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| InChIKey | XHMLLEOMIVLQTH-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 131.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.61 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide (CID 71255672) is 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide is Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)n(C)c2-c2ccc(F)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide?
The InChIKey is XHMLLEOMIVLQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O3S/c1-17-6-11-21(15-23(17)34-27-31-14-12-22(33-27)19-5-4-13-30-16-19)32-26(37)24-25(18-7-9-20(29)10-8-18)36(2)28(35-24)40(3,38)39/h4-16H,1-3H3,(H,32,37)(H,31,33,34).
What are the key properties of 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide?
5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide is sourced from PubChem (CID 71255672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).