About [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea
[3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea (PubChem CID 178115555) has the molecular formula C21H24FN5O4
and a molecular weight of 429.45 g/mol. Its IUPAC name is [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea.
Molecular Properties
| Compound Name | [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea |
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| PubChem CID | 178115555 |
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| Molecular Formula | C21H24FN5O4 |
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| Molecular Weight | 429.45 g/mol |
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| Exact Mass | 429.18 |
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| IUPAC Name | [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea |
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| SMILES | [H]/N=C/C=C(/Oc1ccc(NC(N)=O)cc1F)c1[nH]cc(C(=O)N2CCC(C)(O)C2)c1C |
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| InChI | InChI=1S/C21H24FN5O4/c1-12-14(19(28)27-8-6-21(2,30)11-27)10-25-18(12)17(5-7-23)31-16-4-3-13(9-15(16)22)26-20(24)29/h3-5,7,9-10,23,25,30H,6,8,11H2,1-2H3,(H3,24,26,29)/b17-5+,23-7+ |
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| InChIKey | LKKWASONVHAFCQ-BHHJFKQTSA-N |
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| XLogP | 2.62 |
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| TPSA | 144.53 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 429.45 |
| LogP ≤ 5 | 2.62 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea?
The IUPAC name of [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea (CID 178115555) is [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea.
What is the SMILES notation for [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea?
The canonical SMILES for [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea is [H]/N=C/C=C(/Oc1ccc(NC(N)=O)cc1F)c1[nH]cc(C(=O)N2CCC(C)(O)C2)c1C.
What is the InChIKey of [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea?
The InChIKey is LKKWASONVHAFCQ-BHHJFKQTSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-12-14(19(28)27-8-6-21(2,30)11-27)10-25-18(12)17(5-7-23)31-16-4-3-13(9-15(16)22)26-20(24)29/h3-5,7,9-10,23,25,30H,6,8,11H2,1-2H3,(H3,24,26,29)/b17-5+,23-7+.
What are the key properties of [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea?
[3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea has a molecular weight of 429.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea is sourced from PubChem (CID 178115555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).