About [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
[1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 22891943) has the molecular formula C32H32FN5O
and a molecular weight of 521.64 g/mol. Its IUPAC name is [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 22891943 |
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| Molecular Formula | C32H32FN5O |
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| Molecular Weight | 521.64 g/mol |
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| Exact Mass | 521.26 |
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| IUPAC Name | [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CN1CCN(C(=O)c2cn(Cc3cncn3CCc3ccccc3F)cc2-c2cccc3ccccc23)CC1 |
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| InChI | InChI=1S/C32H32FN5O/c1-35-15-17-37(18-16-35)32(39)30-22-36(21-29(30)28-11-6-9-24-7-2-4-10-27(24)28)20-26-19-34-23-38(26)14-13-25-8-3-5-12-31(25)33/h2-12,19,21-23H,13-18,20H2,1H3 |
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| InChIKey | JTFDABUROCNUOF-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 46.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.64 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 22891943) is [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cn(Cc3cncn3CCc3ccccc3F)cc2-c2cccc3ccccc23)CC1.
What is the InChIKey of [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JTFDABUROCNUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O/c1-35-15-17-37(18-16-35)32(39)30-22-36(21-29(30)28-11-6-9-24-7-2-4-10-27(24)28)20-26-19-34-23-38(26)14-13-25-8-3-5-12-31(25)33/h2-12,19,21-23H,13-18,20H2,1H3.
What are the key properties of [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 521.64 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 22891943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).