About 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 162664576) has the molecular formula C29H26F2N6O3S
and a molecular weight of 576.63 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide |
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| PubChem CID | 162664576 |
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| Molecular Formula | C29H26F2N6O3S |
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| Molecular Weight | 576.63 g/mol |
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| Exact Mass | 576.18 |
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| IUPAC Name | 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide |
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| SMILES | COc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)ccc1F |
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| InChI | InChI=1S/C29H26F2N6O3S/c1-40-25-17-20(11-12-23(25)31)26-27(37-28(36-26)19-7-3-2-4-8-19)24-13-16-33-29(35-24)32-14-6-15-34-41(38,39)22-10-5-9-21(30)18-22/h2-5,7-13,16-18,34H,6,14-15H2,1H3,(H,36,37)(H,32,33,35) |
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| InChIKey | OFPDJDDUHLWELP-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 121.89 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.63 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 162664576) is 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is COc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)ccc1F.
What is the InChIKey of 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is OFPDJDDUHLWELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-40-25-17-20(11-12-23(25)31)26-27(37-28(36-26)19-7-3-2-4-8-19)24-13-16-33-29(35-24)32-14-6-15-34-41(38,39)22-10-5-9-21(30)18-22/h2-5,7-13,16-18,34H,6,14-15H2,1H3,(H,36,37)(H,32,33,35).
What are the key properties of 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 576.63 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162664576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).