About 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid
1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid (PubChem CID 87749826) has the molecular formula C24H20ClFN4O4S
and a molecular weight of 514.97 g/mol. Its IUPAC name is 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid.
Molecular Properties
| Compound Name | 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid |
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| PubChem CID | 87749826 |
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| Molecular Formula | C24H20ClFN4O4S |
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| Molecular Weight | 514.97 g/mol |
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| Exact Mass | 514.09 |
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| IUPAC Name | 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid |
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| SMILES | CN1C(=O)C(c2cccc(-c3cc(Cl)cnc3F)c2)(c2cccc(C3(S(=O)(=O)O)CC3)c2)N=C1N |
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| InChI | InChI=1S/C24H20ClFN4O4S/c1-30-21(31)24(29-22(30)27,17-7-3-5-15(11-17)23(8-9-23)35(32,33)34)16-6-2-4-14(10-16)19-12-18(25)13-28-20(19)26/h2-7,10-13H,8-9H2,1H3,(H2,27,29)(H,32,33,34) |
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| InChIKey | ZQFCNLPUIAEOBF-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 125.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.97 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid?
The IUPAC name of 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid (CID 87749826) is 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid.
What is the SMILES notation for 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid?
The canonical SMILES for 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid is CN1C(=O)C(c2cccc(-c3cc(Cl)cnc3F)c2)(c2cccc(C3(S(=O)(=O)O)CC3)c2)N=C1N.
What is the InChIKey of 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid?
The InChIKey is ZQFCNLPUIAEOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4S/c1-30-21(31)24(29-22(30)27,17-7-3-5-15(11-17)23(8-9-23)35(32,33)34)16-6-2-4-14(10-16)19-12-18(25)13-28-20(19)26/h2-7,10-13H,8-9H2,1H3,(H2,27,29)(H,32,33,34).
What are the key properties of 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid?
1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid has a molecular weight of 514.97 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclopropane-1-sulfonic acid is sourced from PubChem (CID 87749826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).