About 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline (PubChem CID 90440786) has the molecular formula C35H31FN4O2
and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline.
Molecular Properties
| Compound Name | 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline |
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| PubChem CID | 90440786 |
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| Molecular Formula | C35H31FN4O2 |
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| Molecular Weight | 558.66 g/mol |
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| Exact Mass | 558.24 |
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| IUPAC Name | 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline |
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| SMILES | COc1ccc(-c2ccc(Cn3c([C@@H]4CC4(C)C)nc4cc(OCc5ccc6ccccc6n5)ccc43)c(F)c2)cn1 |
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| InChI | InChI=1S/C35H31FN4O2/c1-35(2)18-28(35)34-39-31-17-27(42-21-26-12-10-22-6-4-5-7-30(22)38-26)13-14-32(31)40(34)20-25-9-8-23(16-29(25)36)24-11-15-33(41-3)37-19-24/h4-17,19,28H,18,20-21H2,1-3H3/t28-/m0/s1 |
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| InChIKey | LXQIXGHIRQOLRH-NDEPHWFRSA-N |
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| XLogP | 7.93 |
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| TPSA | 62.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.66 |
| LogP ≤ 5 | 7.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?
The IUPAC name of 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline (CID 90440786) is 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline.
What is the SMILES notation for 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?
The canonical SMILES for 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline is COc1ccc(-c2ccc(Cn3c([C@@H]4CC4(C)C)nc4cc(OCc5ccc6ccccc6n5)ccc43)c(F)c2)cn1.
What is the InChIKey of 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?
The InChIKey is LXQIXGHIRQOLRH-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H31FN4O2/c1-35(2)18-28(35)34-39-31-17-27(42-21-26-12-10-22-6-4-5-7-30(22)38-26)13-14-32(31)40(34)20-25-9-8-23(16-29(25)36)24-11-15-33(41-3)37-19-24/h4-17,19,28H,18,20-21H2,1-3H3/t28-/m0/s1.
What are the key properties of 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?
2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline has a molecular weight of 558.66 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline is sourced from PubChem (CID 90440786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).