About 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10884289) has the molecular formula C23H22FN5O2
and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 10884289 |
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| Molecular Formula | C23H22FN5O2 |
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| Molecular Weight | 419.46 g/mol |
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| Exact Mass | 419.18 |
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| IUPAC Name | 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| SMILES | N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cccc(O)c3)C2=O)cc1F |
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| InChI | InChI=1S/C23H22FN5O2/c24-21-9-17(4-5-18(21)10-25)14-29-15-26-11-19(29)12-27-22-6-7-28(23(22)31)13-16-2-1-3-20(30)8-16/h1-5,8-9,11,15,22,27,30H,6-7,12-14H2/t22-/m1/s1 |
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| InChIKey | LOFWBFIAMRSCRC-JOCHJYFZSA-N |
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| XLogP | 2.54 |
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| TPSA | 94.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 419.46 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10884289) is 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cccc(O)c3)C2=O)cc1F.
What is the InChIKey of 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is LOFWBFIAMRSCRC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-21-9-17(4-5-18(21)10-25)14-29-15-26-11-19(29)12-27-22-6-7-28(23(22)31)13-16-2-1-3-20(30)8-16/h1-5,8-9,11,15,22,27,30H,6-7,12-14H2/t22-/m1/s1.
What are the key properties of 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 419.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[[[(3R)-1-[(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10884289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).