About 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354456) has the molecular formula C23H16F3N7O3
and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid |
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| PubChem CID | 59354456 |
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| Molecular Formula | C23H16F3N7O3 |
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| Molecular Weight | 495.42 g/mol |
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| Exact Mass | 495.13 |
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| IUPAC Name | 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid |
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| SMILES | [C-]#[N+]c1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1 |
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| InChI | InChI=1S/C23H16F3N7O3/c1-12-4-19(23(24,25)26)32-33(12)20-18(13-5-14(21(34)35)10-28-9-13)11-29-22(31-20)30-16-6-15(27-2)7-17(8-16)36-3/h4-11H,1,3H3,(H,34,35)(H,29,30,31) |
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| InChIKey | KDIXISDJIGLUIN-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 119.41 Ų |
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| H-Bond Donors | 2 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.42 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354456) is 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is [C-]#[N+]c1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is KDIXISDJIGLUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O3/c1-12-4-19(23(24,25)26)32-33(12)20-18(13-5-14(21(34)35)10-28-9-13)11-29-22(31-20)30-16-6-15(27-2)7-17(8-16)36-3/h4-11H,1,3H3,(H,34,35)(H,29,30,31).
What are the key properties of 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 495.42 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).