About [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
[4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 24986224) has the molecular formula C22H15ClF4N4O4S
and a molecular weight of 542.90 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate |
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| PubChem CID | 24986224 |
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| Molecular Formula | C22H15ClF4N4O4S |
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| Molecular Weight | 542.90 g/mol |
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| Exact Mass | 542.04 |
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| IUPAC Name | [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate |
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| SMILES | CN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cncc(Cl)c3)c2)N=C1N |
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| InChI | InChI=1S/C22H15ClF4N4O4S/c1-31-19(32)21(30-20(31)28,13-2-5-16(6-3-13)35-36(33,34)22(25,26)27)14-4-7-18(24)17(9-14)12-8-15(23)11-29-10-12/h2-11H,1H3,(H2,28,30) |
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| InChIKey | HUYNDJJOZFBFPU-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 114.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.90 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 1 |
| 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 [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (CID 24986224) is [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is CN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cncc(Cl)c3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is HUYNDJJOZFBFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N4O4S/c1-31-19(32)21(30-20(31)28,13-2-5-16(6-3-13)35-36(33,34)22(25,26)27)14-4-7-18(24)17(9-14)12-8-15(23)11-29-10-12/h2-11H,1H3,(H2,28,30).
What are the key properties of [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
[4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 542.90 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 24986224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).