About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454921) has the molecular formula C25H21ClF4N3O3P
and a molecular weight of 553.88 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.
Molecular Properties
| Compound Name | 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea |
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| PubChem CID | 139454921 |
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| Molecular Formula | C25H21ClF4N3O3P |
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| Molecular Weight | 553.88 g/mol |
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| Exact Mass | 553.09 |
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| IUPAC Name | 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea |
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| SMILES | CP(C)(=O)c1c(F)cccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F |
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| InChI | InChI=1S/C25H21ClF4N3O3P/c1-37(2,36)23-15(4-3-5-16(23)27)14-7-9-20(22(30)21(14)29)33-11-10-19(24(33)34)32-25(35)31-18-8-6-13(26)12-17(18)28/h3-9,12,19H,10-11H2,1-2H3,(H2,31,32,35)/t19-/m1/s1 |
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| InChIKey | WYWXVASZSLSEEG-LJQANCHMSA-N |
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| XLogP | 5.74 |
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| TPSA | 78.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.88 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454921) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is CP(C)(=O)c1c(F)cccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is WYWXVASZSLSEEG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H21ClF4N3O3P/c1-37(2,36)23-15(4-3-5-16(23)27)14-7-9-20(22(30)21(14)29)33-11-10-19(24(33)34)32-25(35)31-18-8-6-13(26)12-17(18)28/h3-9,12,19H,10-11H2,1-2H3,(H2,31,32,35)/t19-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 553.88 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).