About 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid (PubChem CID 59353388) has the molecular formula C23H16F3N7O4
and a molecular weight of 511.42 g/mol. Its IUPAC name is 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid |
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| PubChem CID | 59353388 |
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| Molecular Formula | C23H16F3N7O4 |
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| Molecular Weight | 511.42 g/mol |
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| Exact Mass | 511.12 |
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| IUPAC Name | 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid |
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| SMILES | [C-]#[N+]c1cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1 |
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| InChI | InChI=1S/C23H16F3N7O4/c1-27-13-7-14(9-15(8-13)36-2)30-22-29-11-17(12-6-16(21(34)35)20(37-3)28-10-12)19(31-22)33-5-4-18(32-33)23(24,25)26/h4-11H,2-3H3,(H,34,35)(H,29,30,31) |
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| InChIKey | CINZJUSJAIJEEJ-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 128.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 511.42 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid (CID 59353388) is 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid is [C-]#[N+]c1cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
The InChIKey is CINZJUSJAIJEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O4/c1-27-13-7-14(9-15(8-13)36-2)30-22-29-11-17(12-6-16(21(34)35)20(37-3)28-10-12)19(31-22)33-5-4-18(32-33)23(24,25)26/h4-11H,2-3H3,(H,34,35)(H,29,30,31).
What are the key properties of 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid has a molecular weight of 511.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 59353388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).