About N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 89180289) has the molecular formula C22H19F2N3O5
and a molecular weight of 443.41 g/mol. Its IUPAC name is N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.
Molecular Properties
| Compound Name | N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide |
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| PubChem CID | 89180289 |
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| Molecular Formula | C22H19F2N3O5 |
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| Molecular Weight | 443.41 g/mol |
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| Exact Mass | 443.13 |
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| IUPAC Name | N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide |
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| SMILES | COc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1cc(F)c(F)cc1OC)NC(=O)NC=O)C2 |
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| InChI | InChI=1S/C22H19F2N3O5/c1-31-16-6-4-14-10-27(21(29)17(14)8-16)11-15(26-22(30)25-12-28)5-3-13-7-18(23)19(24)9-20(13)32-2/h4,6-9,12,15H,10-11H2,1-2H3,(H2,25,26,28,30)/t15-/m1/s1 |
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| InChIKey | UCLCWJJVGDURJN-OAHLLOKOSA-N |
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| XLogP | 1.81 |
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| TPSA | 96.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 443.41 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (CID 89180289) is N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1cc(F)c(F)cc1OC)NC(=O)NC=O)C2.
What is the InChIKey of N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The InChIKey is UCLCWJJVGDURJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c1-31-16-6-4-14-10-27(21(29)17(14)8-16)11-15(26-22(30)25-12-28)5-3-13-7-18(23)19(24)9-20(13)32-2/h4,6-9,12,15H,10-11H2,1-2H3,(H2,25,26,28,30)/t15-/m1/s1.
What are the key properties of N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 443.41 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 89180289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).