About [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid
[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid (PubChem CID 174142991) has the molecular formula C26H13BF2N8O2
and a molecular weight of 518.25 g/mol. Its IUPAC name is [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid.
Molecular Properties
| Compound Name | [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid |
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| PubChem CID | 174142991 |
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| Molecular Formula | C26H13BF2N8O2 |
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| Molecular Weight | 518.25 g/mol |
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| Exact Mass | 518.12 |
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| IUPAC Name | [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid |
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| SMILES | N#Cc1ccc(F)cc1-n1cnc2ccc(OB(O)c3ccc4ncn(-c5cc(F)ccc5C#N)c4n3)nc21 |
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| InChI | InChI=1S/C26H13BF2N8O2/c28-17-3-1-15(11-30)21(9-17)36-13-32-19-5-7-23(34-25(19)36)27(38)39-24-8-6-20-26(35-24)37(14-33-20)22-10-18(29)4-2-16(22)12-31/h1-10,13-14,38H |
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| InChIKey | RZZNQVQLOIHBNR-UHFFFAOYSA-N |
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| XLogP | 2.94 |
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| TPSA | 138.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.25 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid?
The IUPAC name of [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid (CID 174142991) is [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid.
What is the SMILES notation for [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid?
The canonical SMILES for [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid is N#Cc1ccc(F)cc1-n1cnc2ccc(OB(O)c3ccc4ncn(-c5cc(F)ccc5C#N)c4n3)nc21.
What is the InChIKey of [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid?
The InChIKey is RZZNQVQLOIHBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13BF2N8O2/c28-17-3-1-15(11-30)21(9-17)36-13-32-19-5-7-23(34-25(19)36)27(38)39-24-8-6-20-26(35-24)37(14-33-20)22-10-18(29)4-2-16(22)12-31/h1-10,13-14,38H.
What are the key properties of [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid?
[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid has a molecular weight of 518.25 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-[3-(2-cyano-5-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]oxyborinic acid is sourced from PubChem (CID 174142991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).