About N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide (PubChem CID 169451218) has the molecular formula C26H28F2N6O3S
and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide |
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| PubChem CID | 169451218 |
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| Molecular Formula | C26H28F2N6O3S |
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| Molecular Weight | 542.61 g/mol |
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| Exact Mass | 542.19 |
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| IUPAC Name | N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide |
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| SMILES | CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c(-c2ccc(F)c(O)c2)n1 |
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| InChI | InChI=1S/C26H28F2N6O3S/c1-26(2,3)34-16-20(24(33-34)17-8-9-21(28)23(35)14-17)22-10-13-30-25(32-22)29-11-5-12-31-38(36,37)19-7-4-6-18(27)15-19/h4,6-10,13-16,31,35H,5,11-12H2,1-3H3,(H,29,30,32) |
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| InChIKey | ODJDUMSNQYDGQX-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 122.03 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.61 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide (CID 169451218) is N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide is CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c(-c2ccc(F)c(O)c2)n1.
What is the InChIKey of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide?
The InChIKey is ODJDUMSNQYDGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-26(2,3)34-16-20(24(33-34)17-8-9-21(28)23(35)14-17)22-10-13-30-25(32-22)29-11-5-12-31-38(36,37)19-7-4-6-18(27)15-19/h4,6-10,13-16,31,35H,5,11-12H2,1-3H3,(H,29,30,32).
What are the key properties of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide?
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide has a molecular weight of 542.61 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 169451218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).