About [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate (PubChem CID 87737761) has the molecular formula C22H19ClF2N4O4S
and a molecular weight of 508.93 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate |
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| PubChem CID | 87737761 |
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| Molecular Formula | C22H19ClF2N4O4S |
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| Molecular Weight | 508.93 g/mol |
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| Exact Mass | 508.08 |
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| IUPAC Name | [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate |
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| SMILES | CN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(-c3cc(Cl)cnc3F)c2)NC1N |
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| InChI | InChI=1S/C22H19ClF2N4O4S/c1-29-20(30)22(28-21(29)26,12-4-3-5-15(8-12)33-34(2,31)32)13-6-7-18(24)16(9-13)17-10-14(23)11-27-19(17)25/h3-11,21,28H,26H2,1-2H3 |
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| InChIKey | LMUHSKVGQDNHEB-UHFFFAOYSA-N |
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| XLogP | 2.57 |
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| TPSA | 114.62 Ų |
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| H-Bond Donors | 2 |
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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 | 508.93 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate (CID 87737761) is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(-c3cc(Cl)cnc3F)c2)NC1N.
What is the InChIKey of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate?
The InChIKey is LMUHSKVGQDNHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O4S/c1-29-20(30)22(28-21(29)26,12-4-3-5-15(8-12)33-34(2,31)32)13-6-7-18(24)16(9-13)17-10-14(23)11-27-19(17)25/h3-11,21,28H,26H2,1-2H3.
What are the key properties of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate?
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate has a molecular weight of 508.93 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 87737761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).