About 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile
3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile (PubChem CID 67634661) has the molecular formula C32H23BrF3N7O4S2
and a molecular weight of 770.61 g/mol. Its IUPAC name is 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile.
Molecular Properties
| Compound Name | 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile |
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| PubChem CID | 67634661 |
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| Molecular Formula | C32H23BrF3N7O4S2 |
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| Molecular Weight | 770.61 g/mol |
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| Exact Mass | 769.04 |
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| IUPAC Name | 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile |
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| SMILES | CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2cccnc2)cc1.CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cncc(Br)c2)cc1 |
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| InChI | InChI=1S/C16H11BrF3N3O2S.C16H12N4O2S/c1-26(24,25)13-4-2-12(3-5-13)23-9-14(16(18,19)20)22-15(23)10-6-11(17)8-21-7-10;1-23(21,22)15-6-4-14(5-7-15)20-11-13(9-17)19-16(20)12-3-2-8-18-10-12/h2-9H,1H3;2-8,10-11H,1H3 |
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| InChIKey | JYIOUDQFELLRSK-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 153.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 770.61 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile?
The IUPAC name of 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile (CID 67634661) is 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile.
What is the SMILES notation for 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile?
The canonical SMILES for 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile is CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2cccnc2)cc1.CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cncc(Br)c2)cc1.
What is the InChIKey of 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile?
The InChIKey is JYIOUDQFELLRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2S.C16H12N4O2S/c1-26(24,25)13-4-2-12(3-5-13)23-9-14(16(18,19)20)22-15(23)10-6-11(17)8-21-7-10;1-23(21,22)15-6-4-14(5-7-15)20-11-13(9-17)19-16(20)12-3-2-8-18-10-12/h2-9H,1H3;2-8,10-11H,1H3.
What are the key properties of 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile?
3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile has a molecular weight of 770.61 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile is sourced from PubChem (CID 67634661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).