About 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol (PubChem CID 166509759) has the molecular formula C34H32FN5O2
and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol.
Molecular Properties
| Compound Name | 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol |
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| PubChem CID | 166509759 |
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| Molecular Formula | C34H32FN5O2 |
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| Molecular Weight | 561.66 g/mol |
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| Exact Mass | 561.25 |
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| IUPAC Name | 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol |
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| SMILES | COc1cc2cn(C(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)nc2cc1-c1ccc(C2CCN(C)CC2)cc1 |
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| InChI | InChI=1S/C34H32FN5O2/c1-39-15-13-22(14-16-39)21-7-9-23(10-8-21)26-19-30-24(17-32(26)42-2)20-40(38-30)33(27-18-25(35)11-12-31(27)41)34-36-28-5-3-4-6-29(28)37-34/h3-12,17-20,22,33,41H,13-16H2,1-2H3,(H,36,37) |
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| InChIKey | ADFXLYPBBWJVII-UHFFFAOYSA-N |
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| XLogP | 6.88 |
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| TPSA | 79.20 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.66 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
The IUPAC name of 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol (CID 166509759) is 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol is COc1cc2cn(C(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)nc2cc1-c1ccc(C2CCN(C)CC2)cc1.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
The InChIKey is ADFXLYPBBWJVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O2/c1-39-15-13-22(14-16-39)21-7-9-23(10-8-21)26-19-30-24(17-32(26)42-2)20-40(38-30)33(27-18-25(35)11-12-31(27)41)34-36-28-5-3-4-6-29(28)37-34/h3-12,17-20,22,33,41H,13-16H2,1-2H3,(H,36,37).
What are the key properties of 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol has a molecular weight of 561.66 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol is sourced from PubChem (CID 166509759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).