About 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile
6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile (PubChem CID 123332833) has the molecular formula C23H18ClN5O
and a molecular weight of 415.88 g/mol. Its IUPAC name is 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile |
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| PubChem CID | 123332833 |
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| Molecular Formula | C23H18ClN5O |
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| Molecular Weight | 415.88 g/mol |
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| Exact Mass | 415.12 |
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| IUPAC Name | 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile |
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| SMILES | N#Cc1cccc(CON=C(Cn2ccnc2)c2ccc(C#CC3CC3)cc2Cl)n1 |
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| InChI | InChI=1S/C23H18ClN5O/c24-22-12-18(7-6-17-4-5-17)8-9-21(22)23(14-29-11-10-26-16-29)28-30-15-20-3-1-2-19(13-25)27-20/h1-3,8-12,16-17H,4-5,14-15H2 |
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| InChIKey | OZEOSAWWEJQIGI-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 76.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 415.88 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile (CID 123332833) is 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile is N#Cc1cccc(CON=C(Cn2ccnc2)c2ccc(C#CC3CC3)cc2Cl)n1.
What is the InChIKey of 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile?
The InChIKey is OZEOSAWWEJQIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O/c24-22-12-18(7-6-17-4-5-17)8-9-21(22)23(14-29-11-10-26-16-29)28-30-15-20-3-1-2-19(13-25)27-20/h1-3,8-12,16-17H,4-5,14-15H2.
What are the key properties of 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile?
6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile has a molecular weight of 415.88 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 123332833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).