About 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 135133885) has the molecular formula C31H28FN7O3
and a molecular weight of 565.61 g/mol. Its IUPAC name is 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile |
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| PubChem CID | 135133885 |
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| Molecular Formula | C31H28FN7O3 |
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| Molecular Weight | 565.61 g/mol |
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| Exact Mass | 565.22 |
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| IUPAC Name | 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile |
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| SMILES | CC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3ncco3)c2c1 |
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| InChI | InChI=1S/C31H28FN7O3/c1-21(40)23-7-8-26-27(16-23)39(19-31-34-9-14-41-31)29(35-26)18-37-10-12-38(13-11-37)28-3-2-4-30(36-28)42-20-24-6-5-22(17-33)15-25(24)32/h2-9,14-16H,10-13,18-20H2,1H3 |
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| InChIKey | GLADBEMANICPMJ-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 113.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.61 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 135133885) is 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is CC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3ncco3)c2c1.
What is the InChIKey of 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is GLADBEMANICPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O3/c1-21(40)23-7-8-26-27(16-23)39(19-31-34-9-14-41-31)29(35-26)18-37-10-12-38(13-11-37)28-3-2-4-30(36-28)42-20-24-6-5-22(17-33)15-25(24)32/h2-9,14-16H,10-13,18-20H2,1H3.
What are the key properties of 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 565.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 135133885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).