About 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (PubChem CID 162312218) has the molecular formula C35H28ClFN6O
and a molecular weight of 603.10 g/mol. Its IUPAC name is 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.
Molecular Properties
| Compound Name | 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride |
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| PubChem CID | 162312218 |
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| Molecular Formula | C35H28ClFN6O |
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| Molecular Weight | 603.10 g/mol |
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| Exact Mass | 602.20 |
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| IUPAC Name | 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride |
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| SMILES | Cl.N#Cc1c(-c2ccc(O)cc2F)nc2n[nH]c(-c3ccc(-c4ccccc4)cc3)c2c1-c1ccc(N2CCNCC2)cc1 |
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| InChI | InChI=1S/C35H27FN6O.ClH/c36-30-20-27(43)14-15-28(30)34-29(21-37)31(24-10-12-26(13-11-24)42-18-16-38-17-19-42)32-33(40-41-35(32)39-34)25-8-6-23(7-9-25)22-4-2-1-3-5-22;/h1-15,20,38,43H,16-19H2,(H,39,40,41);1H |
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| InChIKey | ZRUMXEHRKORLLO-UHFFFAOYSA-N |
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| XLogP | 7.17 |
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| TPSA | 100.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.10 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
The IUPAC name of 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (CID 162312218) is 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
The canonical SMILES for 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is Cl.N#Cc1c(-c2ccc(O)cc2F)nc2n[nH]c(-c3ccc(-c4ccccc4)cc3)c2c1-c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
The InChIKey is ZRUMXEHRKORLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN6O.ClH/c36-30-20-27(43)14-15-28(30)34-29(21-37)31(24-10-12-26(13-11-24)42-18-16-38-17-19-42)32-33(40-41-35(32)39-34)25-8-6-23(7-9-25)22-4-2-1-3-5-22;/h1-15,20,38,43H,16-19H2,(H,39,40,41);1H.
What are the key properties of 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride has a molecular weight of 603.10 g/mol, XLogP of 7.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 162312218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).