About 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione
5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione (PubChem CID 59353945) has the molecular formula C23H13ClF4N6O2
and a molecular weight of 516.84 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione |
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| PubChem CID | 59353945 |
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| Molecular Formula | C23H13ClF4N6O2 |
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| Molecular Weight | 516.84 g/mol |
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| Exact Mass | 516.07 |
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| IUPAC Name | 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione |
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| SMILES | Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2c(c1)C(=O)NC2=O |
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| InChI | InChI=1S/C23H13ClF4N6O2/c1-10-6-18(23(26,27)28)33-34(10)19-15(11-2-4-13-14(7-11)21(36)32-20(13)35)9-29-22(31-19)30-12-3-5-17(25)16(24)8-12/h2-9H,1H3,(H,29,30,31)(H,32,35,36) |
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| InChIKey | CANVDVRZABYKQX-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 101.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.84 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione (CID 59353945) is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione?
The InChIKey is CANVDVRZABYKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4N6O2/c1-10-6-18(23(26,27)28)33-34(10)19-15(11-2-4-13-14(7-11)21(36)32-20(13)35)9-29-22(31-19)30-12-3-5-17(25)16(24)8-12/h2-9H,1H3,(H,29,30,31)(H,32,35,36).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione?
5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione has a molecular weight of 516.84 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 59353945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).