About 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile
4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile (PubChem CID 167528197) has the molecular formula C37H28F2N4O3S
and a molecular weight of 646.72 g/mol. Its IUPAC name is 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile |
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| PubChem CID | 167528197 |
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| Molecular Formula | C37H28F2N4O3S |
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| Molecular Weight | 646.72 g/mol |
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| Exact Mass | 646.19 |
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| IUPAC Name | 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile |
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| SMILES | Cc1cc(-c2c(C#N)ncc3c2c(OC(F)F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1S(=O)(=O)C1CC1 |
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| InChI | InChI=1S/C37H28F2N4O3S/c1-24-21-25(17-20-32(24)47(44,45)29-18-19-29)33-30(22-40)41-23-31-34(33)35(46-36(38)39)42-43(31)37(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-17,20-21,23,29,36H,18-19H2,1H3 |
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| InChIKey | TWBXLYVRKOIDPT-UHFFFAOYSA-N |
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| XLogP | 7.66 |
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| TPSA | 97.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 646.72 |
| LogP ≤ 5 | 7.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile (CID 167528197) is 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile is Cc1cc(-c2c(C#N)ncc3c2c(OC(F)F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1S(=O)(=O)C1CC1.
What is the InChIKey of 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile?
The InChIKey is TWBXLYVRKOIDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F2N4O3S/c1-24-21-25(17-20-32(24)47(44,45)29-18-19-29)33-30(22-40)41-23-31-34(33)35(46-36(38)39)42-43(31)37(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-17,20-21,23,29,36H,18-19H2,1H3.
What are the key properties of 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile?
4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile has a molecular weight of 646.72 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 167528197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).