About 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438784) has the molecular formula C20H16ClF3N6O3S
and a molecular weight of 512.90 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
Molecular Properties
| Compound Name | 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one |
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| PubChem CID | 134438784 |
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| Molecular Formula | C20H16ClF3N6O3S |
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| Molecular Weight | 512.90 g/mol |
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| Exact Mass | 512.06 |
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| IUPAC Name | 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one |
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| SMILES | Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2c1=O |
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| InChI | InChI=1S/C20H16ClF3N6O3S/c1-30-19(31)17-12(25-11-7-6-10(21)8-13(11)34(2,32)33)9-16(28-18(17)29-30)27-15-5-3-4-14(26-15)20(22,23)24/h3-9H,1-2H3,(H3,25,26,27,28,29) |
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| InChIKey | XSHLZBFBJFYMSN-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 121.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.90 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438784) is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2c1=O.
What is the InChIKey of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is XSHLZBFBJFYMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O3S/c1-30-19(31)17-12(25-11-7-6-10(21)8-13(11)34(2,32)33)9-16(28-18(17)29-30)27-15-5-3-4-14(26-15)20(22,23)24/h3-9H,1-2H3,(H3,25,26,27,28,29).
What are the key properties of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 512.90 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).