About [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 59393661) has the molecular formula C27H27F3N4O3S
and a molecular weight of 544.60 g/mol. Its IUPAC name is [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate |
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| PubChem CID | 59393661 |
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| Molecular Formula | C27H27F3N4O3S |
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| Molecular Weight | 544.60 g/mol |
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| Exact Mass | 544.18 |
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| IUPAC Name | [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate |
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| SMILES | Cc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)C)cc2)cn1 |
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| InChI | InChI=1S/C27H27F3N4O3S/c1-17(2)26(5,24-13-12-23(16-31-24)37-38(35,36)27(28,29)30)22-10-8-20(9-11-22)21-14-32-25(33-15-21)34-18(3)6-7-19(34)4/h6-17H,1-5H3 |
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| InChIKey | OKBZTHCBLRBQAT-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 86.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.60 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate (CID 59393661) is [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate is Cc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)C)cc2)cn1.
What is the InChIKey of [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is OKBZTHCBLRBQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-17(2)26(5,24-13-12-23(16-31-24)37-38(35,36)27(28,29)30)22-10-8-20(9-11-22)21-14-32-25(33-15-21)34-18(3)6-7-19(34)4/h6-17H,1-5H3.
What are the key properties of [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 544.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 59393661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).