About methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353386) has the molecular formula C21H14ClF4N7O2
and a molecular weight of 507.84 g/mol. Its IUPAC name is methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate |
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| PubChem CID | 59353386 |
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| Molecular Formula | C21H14ClF4N7O2 |
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| Molecular Weight | 507.84 g/mol |
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| Exact Mass | 507.08 |
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| IUPAC Name | methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate |
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| SMILES | COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1N |
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| InChI | InChI=1S/C21H14ClF4N7O2/c1-35-19(34)12-6-10(8-28-17(12)27)13-9-29-20(30-11-2-3-15(23)14(22)7-11)31-18(13)33-5-4-16(32-33)21(24,25)26/h2-9H,1H3,(H2,27,28)(H,29,30,31) |
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| InChIKey | ILXCJXANDYYION-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 120.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.84 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353386) is methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1N.
What is the InChIKey of methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is ILXCJXANDYYION-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N7O2/c1-35-19(34)12-6-10(8-28-17(12)27)13-9-29-20(30-11-2-3-15(23)14(22)7-11)31-18(13)33-5-4-16(32-33)21(24,25)26/h2-9H,1H3,(H2,27,28)(H,29,30,31).
What are the key properties of methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 507.84 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).