About 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353188) has the molecular formula C22H17F3N6O5S
and a molecular weight of 534.48 g/mol. Its IUPAC name is 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid |
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| PubChem CID | 59353188 |
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| Molecular Formula | C22H17F3N6O5S |
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| Molecular Weight | 534.48 g/mol |
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| Exact Mass | 534.09 |
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| IUPAC Name | 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid |
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| SMILES | COc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(S(C)(=O)=O)c1 |
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| InChI | InChI=1S/C22H17F3N6O5S/c1-36-15-6-14(7-16(8-15)37(2,34)35)28-21-27-11-17(12-5-13(20(32)33)10-26-9-12)19(29-21)31-4-3-18(30-31)22(23,24)25/h3-11H,1-2H3,(H,32,33)(H,27,28,29) |
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| InChIKey | KBQGDTRDMVNCLL-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 149.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.48 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353188) is 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is COc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(S(C)(=O)=O)c1.
What is the InChIKey of 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is KBQGDTRDMVNCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O5S/c1-36-15-6-14(7-16(8-15)37(2,34)35)28-21-27-11-17(12-5-13(20(32)33)10-26-9-12)19(29-21)31-4-3-18(30-31)22(23,24)25/h3-11H,1-2H3,(H,32,33)(H,27,28,29).
What are the key properties of 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 534.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).