About [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride
[4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride (PubChem CID 24986582) has the molecular formula C22H19Cl2FN4O4S
and a molecular weight of 525.39 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride.
Molecular Properties
| Compound Name | [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride |
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| PubChem CID | 24986582 |
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| Molecular Formula | C22H19Cl2FN4O4S |
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| Molecular Weight | 525.39 g/mol |
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| Exact Mass | 524.05 |
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| IUPAC Name | [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride |
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| SMILES | CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cnccc3Cl)c2)N=C1N.Cl |
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| InChI | InChI=1S/C22H18ClFN4O4S.ClH/c1-28-20(29)22(27-21(28)25,13-3-6-15(7-4-13)32-33(2,30)31)14-5-8-19(24)16(11-14)17-12-26-10-9-18(17)23;/h3-12H,1-2H3,(H2,25,27);1H |
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| InChIKey | ZWXOGVZLDYYRRK-UHFFFAOYSA-N |
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| XLogP | 3.33 |
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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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.39 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The IUPAC name of [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride (CID 24986582) is [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride is CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cnccc3Cl)c2)N=C1N.Cl.
What is the InChIKey of [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The InChIKey is ZWXOGVZLDYYRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O4S.ClH/c1-28-20(29)22(27-21(28)25,13-3-6-15(7-4-13)32-33(2,30)31)14-5-8-19(24)16(11-14)17-12-26-10-9-18(17)23;/h3-12H,1-2H3,(H2,25,27);1H.
What are the key properties of [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
[4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride has a molecular weight of 525.39 g/mol, XLogP of 3.33, 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-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 24986582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).