About 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10917450) has the molecular formula C26H22FN5O2
and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 10917450 |
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| Molecular Formula | C26H22FN5O2 |
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| Molecular Weight | 455.49 g/mol |
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| Exact Mass | 455.18 |
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| IUPAC Name | 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| SMILES | N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3cccc4ccc(O)cc34)C2=O)cc1F |
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| InChI | InChI=1S/C26H22FN5O2/c27-23-10-17(4-5-19(23)12-28)15-31-16-29-13-20(31)14-30-24-8-9-32(26(24)34)25-3-1-2-18-6-7-21(33)11-22(18)25/h1-7,10-11,13,16,24,30,33H,8-9,14-15H2/t24-/m0/s1 |
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| InChIKey | UTAIPZSTGJPMMD-DEOSSOPVSA-N |
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| XLogP | 3.70 |
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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 | 6 |
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| Heavy Atoms | 34 |
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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 | 455.49 |
| LogP ≤ 5 | 3.70 |
| 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-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10917450) is 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3cccc4ccc(O)cc34)C2=O)cc1F.
What is the InChIKey of 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is UTAIPZSTGJPMMD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22FN5O2/c27-23-10-17(4-5-19(23)12-28)15-31-16-29-13-20(31)14-30-24-8-9-32(26(24)34)25-3-1-2-18-6-7-21(33)11-22(18)25/h1-7,10-11,13,16,24,30,33H,8-9,14-15H2/t24-/m0/s1.
What are the key properties of 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 455.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10917450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).