About 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine (PubChem CID 71228905) has the molecular formula C33H28F2N4O
and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine.
Molecular Properties
| Compound Name | 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine |
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| PubChem CID | 71228905 |
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| Molecular Formula | C33H28F2N4O |
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| Molecular Weight | 534.61 g/mol |
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| Exact Mass | 534.22 |
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| IUPAC Name | 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine |
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| SMILES | Cc1cccc(-c2nc3ccn(Cc4ccc(-c5ccc(F)cc5OCCCn5cccc5)cc4)cc-3n2)c1F |
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| InChI | InChI=1S/C33H28F2N4O/c1-23-6-4-7-28(32(23)35)33-36-29-14-18-39(22-30(29)37-33)21-24-8-10-25(11-9-24)27-13-12-26(34)20-31(27)40-19-5-17-38-15-2-3-16-38/h2-4,6-16,18,20,22H,5,17,19,21H2,1H3 |
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| InChIKey | SYNSRKOXKXOSCL-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 44.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.61 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine?
The IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine (CID 71228905) is 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine is Cc1cccc(-c2nc3ccn(Cc4ccc(-c5ccc(F)cc5OCCCn5cccc5)cc4)cc-3n2)c1F.
What is the InChIKey of 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine?
The InChIKey is SYNSRKOXKXOSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O/c1-23-6-4-7-28(32(23)35)33-36-29-14-18-39(22-30(29)37-33)21-24-8-10-25(11-9-24)27-13-12-26(34)20-31(27)40-19-5-17-38-15-2-3-16-38/h2-4,6-16,18,20,22H,5,17,19,21H2,1H3.
What are the key properties of 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine?
2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine has a molecular weight of 534.61 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 71228905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).