About 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate
3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate (PubChem CID 87456772) has the molecular formula C27H22F2N4O3S
and a molecular weight of 520.56 g/mol. Its IUPAC name is 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate.
Molecular Properties
| Compound Name | 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate |
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| PubChem CID | 87456772 |
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| Molecular Formula | C27H22F2N4O3S |
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| Molecular Weight | 520.56 g/mol |
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| Exact Mass | 520.14 |
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| IUPAC Name | 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate |
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| SMILES | CS(=O)(=O)OCCCn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1 |
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| InChI | InChI=1S/C27H22F2N4O3S/c1-37(34,35)36-16-2-15-33-17-23-24(18-3-7-21(28)8-4-18)25(19-11-13-30-14-12-19)26(31-27(23)32-33)20-5-9-22(29)10-6-20/h3-14,17H,2,15-16H2,1H3 |
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| InChIKey | FTBTXOOPVMEEMY-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 86.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.56 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate?
The IUPAC name of 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate (CID 87456772) is 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate?
The canonical SMILES for 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate is CS(=O)(=O)OCCCn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1.
What is the InChIKey of 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate?
The InChIKey is FTBTXOOPVMEEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3S/c1-37(34,35)36-16-2-15-33-17-23-24(18-3-7-21(28)8-4-18)25(19-11-13-30-14-12-19)26(31-27(23)32-33)20-5-9-22(29)10-6-20/h3-14,17H,2,15-16H2,1H3.
What are the key properties of 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate?
3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate has a molecular weight of 520.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl methanesulfonate is sourced from PubChem (CID 87456772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).