About 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 142334261) has the molecular formula C20H15F2IN7PS
and a molecular weight of 581.33 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile |
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| PubChem CID | 142334261 |
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| Molecular Formula | C20H15F2IN7PS |
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| Molecular Weight | 581.33 g/mol |
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| Exact Mass | 580.99 |
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| IUPAC Name | 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile |
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| SMILES | CSc1ccccc1Nc1cc(Nc2cccc(C#N)n2)nc2c1nc(C(F)F)n2PI |
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| InChI | InChI=1S/C20H15F2IN7PS/c1-32-14-7-3-2-6-12(14)26-13-9-16(27-15-8-4-5-11(10-24)25-15)28-19-17(13)29-20(18(21)22)30(19)31-23/h2-9,18,31H,1H3,(H2,25,26,27,28) |
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| InChIKey | RNKAGUGEVILEON-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 91.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.33 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 142334261) is 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is CSc1ccccc1Nc1cc(Nc2cccc(C#N)n2)nc2c1nc(C(F)F)n2PI.
What is the InChIKey of 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The InChIKey is RNKAGUGEVILEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2IN7PS/c1-32-14-7-3-2-6-12(14)26-13-9-16(27-15-8-4-5-11(10-24)25-15)28-19-17(13)29-20(18(21)22)30(19)31-23/h2-9,18,31H,1H3,(H2,25,26,27,28).
What are the key properties of 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 581.33 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 142334261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).