About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353777) has the molecular formula C23H17ClF4N6O2
and a molecular weight of 520.87 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate |
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| PubChem CID | 59353777 |
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| Molecular Formula | C23H17ClF4N6O2 |
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| Molecular Weight | 520.87 g/mol |
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| Exact Mass | 520.10 |
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| IUPAC Name | ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate |
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| SMILES | CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)c1 |
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| InChI | InChI=1S/C23H17ClF4N6O2/c1-3-36-21(35)14-7-13(9-29-10-14)16-11-30-22(31-15-4-5-18(25)17(24)8-15)32-20(16)34-12(2)6-19(33-34)23(26,27)28/h4-11H,3H2,1-2H3,(H,30,31,32) |
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| InChIKey | VDEKZFVXDKZHEU-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 94.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 520.87 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353777) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is VDEKZFVXDKZHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O2/c1-3-36-21(35)14-7-13(9-29-10-14)16-11-30-22(31-15-4-5-18(25)17(24)8-15)32-20(16)34-12(2)6-19(33-34)23(26,27)28/h4-11H,3H2,1-2H3,(H,30,31,32).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 520.87 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).