About 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone (PubChem CID 167193502) has the molecular formula C16H16BrF4N5O2S2
and a molecular weight of 530.37 g/mol. Its IUPAC name is 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone.
Molecular Properties
| Compound Name | 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone |
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| PubChem CID | 167193502 |
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| Molecular Formula | C16H16BrF4N5O2S2 |
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| Molecular Weight | 530.37 g/mol |
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| Exact Mass | 528.99 |
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| IUPAC Name | 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone |
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| SMILES | CS(=O)N1CCC(Nc2ncc(F)c(-c3sc(C(=O)CBr)nc3C(F)(F)F)n2)CC1 |
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| InChI | InChI=1S/C16H16BrF4N5O2S2/c1-30(28)26-4-2-8(3-5-26)23-15-22-7-9(18)11(24-15)12-13(16(19,20)21)25-14(29-12)10(27)6-17/h7-8H,2-6H2,1H3,(H,22,23,24) |
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| InChIKey | NQCUGKCORSDUFN-UHFFFAOYSA-N |
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| XLogP | 3.51 |
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| TPSA | 88.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.37 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone (CID 167193502) is 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone is CS(=O)N1CCC(Nc2ncc(F)c(-c3sc(C(=O)CBr)nc3C(F)(F)F)n2)CC1.
What is the InChIKey of 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is NQCUGKCORSDUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF4N5O2S2/c1-30(28)26-4-2-8(3-5-26)23-15-22-7-9(18)11(24-15)12-13(16(19,20)21)25-14(29-12)10(27)6-17/h7-8H,2-6H2,1H3,(H,22,23,24).
What are the key properties of 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 530.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-[5-fluoro-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 167193502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).