About ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate
ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 59765494) has the molecular formula C23H16ClF3N4O2
and a molecular weight of 472.85 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate |
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| PubChem CID | 59765494 |
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| Molecular Formula | C23H16ClF3N4O2 |
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| Molecular Weight | 472.85 g/mol |
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| Exact Mass | 472.09 |
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| IUPAC Name | ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate |
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| SMILES | [C-]#[N+]c1ccc(-c2c(C#N)c(C(F)(F)F)n(Cc3cnc(Cl)c(C(=O)OCC)c3)c2C)cc1 |
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| InChI | InChI=1S/C23H16ClF3N4O2/c1-4-33-22(32)17-9-14(11-30-21(17)24)12-31-13(2)19(15-5-7-16(29-3)8-6-15)18(10-28)20(31)23(25,26)27/h5-9,11H,4,12H2,1-2H3 |
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| InChIKey | AEEYLCCENKISMI-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 72.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 472.85 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate (CID 59765494) is ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is [C-]#[N+]c1ccc(-c2c(C#N)c(C(F)(F)F)n(Cc3cnc(Cl)c(C(=O)OCC)c3)c2C)cc1.
What is the InChIKey of ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is AEEYLCCENKISMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2/c1-4-33-22(32)17-9-14(11-30-21(17)24)12-31-13(2)19(15-5-7-16(29-3)8-6-15)18(10-28)20(31)23(25,26)27/h5-9,11H,4,12H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate?
ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 472.85 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[4-cyano-3-(4-isocyanophenyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 59765494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).