About (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione
(5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 90730464) has the molecular formula C27H19FN4O3S
and a molecular weight of 498.54 g/mol. Its IUPAC name is (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione |
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| PubChem CID | 90730464 |
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| Molecular Formula | C27H19FN4O3S |
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| Molecular Weight | 498.54 g/mol |
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| Exact Mass | 498.12 |
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| IUPAC Name | (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione |
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| SMILES | O=C1NC(=O)[C@](Cn2cc3ccc(F)cc3c2O)(c2ccc(-c3ccc(-c4ccccn4)s3)cc2)N1 |
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| InChI | InChI=1S/C27H19FN4O3S/c28-19-9-6-17-14-32(24(33)20(17)13-19)15-27(25(34)30-26(35)31-27)18-7-4-16(5-8-18)22-10-11-23(36-22)21-3-1-2-12-29-21/h1-14,33H,15H2,(H2,30,31,34,35)/t27-/m0/s1 |
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| InChIKey | RFZONCXZQNATJI-MHZLTWQESA-N |
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| XLogP | 5.01 |
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| TPSA | 96.25 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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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 | 498.54 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione (CID 90730464) is (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@](Cn2cc3ccc(F)cc3c2O)(c2ccc(-c3ccc(-c4ccccn4)s3)cc2)N1.
What is the InChIKey of (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione?
The InChIKey is RFZONCXZQNATJI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H19FN4O3S/c28-19-9-6-17-14-32(24(33)20(17)13-19)15-27(25(34)30-26(35)31-27)18-7-4-16(5-8-18)22-10-11-23(36-22)21-3-1-2-12-29-21/h1-14,33H,15H2,(H2,30,31,34,35)/t27-/m0/s1.
What are the key properties of (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione?
(5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 498.54 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90730464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).