About [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid
[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid (PubChem CID 66913136) has the molecular formula C27H22F3N7O3S
and a molecular weight of 581.58 g/mol. Its IUPAC name is [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid.
Molecular Properties
| Compound Name | [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid |
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| PubChem CID | 66913136 |
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| Molecular Formula | C27H22F3N7O3S |
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| Molecular Weight | 581.58 g/mol |
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| Exact Mass | 581.15 |
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| IUPAC Name | [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid |
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| SMILES | Cc1cn(-c2cc(N(c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)S(=O)(=O)O)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C27H22F3N7O3S/c1-17-5-6-21(13-25(17)35-26-32-9-7-24(34-26)19-4-3-8-31-14-19)37(41(38,39)40)23-11-20(27(28,29)30)10-22(12-23)36-15-18(2)33-16-36/h3-16H,1-2H3,(H,32,34,35)(H,38,39,40) |
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| InChIKey | ALLVDQQCBFKJML-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 126.13 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.58 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid?
The IUPAC name of [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid (CID 66913136) is [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid.
What is the SMILES notation for [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid?
The canonical SMILES for [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid is Cc1cn(-c2cc(N(c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)S(=O)(=O)O)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid?
The InChIKey is ALLVDQQCBFKJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O3S/c1-17-5-6-21(13-25(17)35-26-32-9-7-24(34-26)19-4-3-8-31-14-19)37(41(38,39)40)23-11-20(27(28,29)30)10-22(12-23)36-15-18(2)33-16-36/h3-16H,1-2H3,(H,32,34,35)(H,38,39,40).
What are the key properties of [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid?
[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid has a molecular weight of 581.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid is sourced from PubChem (CID 66913136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).