About N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide
N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide (PubChem CID 142334183) has the molecular formula C15H14ClF2IN5OPS
and a molecular weight of 543.71 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide.
Molecular Properties
| Compound Name | N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide |
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| PubChem CID | 142334183 |
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| Molecular Formula | C15H14ClF2IN5OPS |
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| Molecular Weight | 543.71 g/mol |
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| Exact Mass | 542.94 |
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| IUPAC Name | N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide |
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| SMILES | CN(c1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI)S(C)=O |
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| InChI | InChI=1S/C15H14ClF2IN5OPS/c1-23(27(2)25)10-6-4-3-5-8(10)20-9-7-11(16)21-14-12(9)22-15(13(17)18)24(14)26-19/h3-7,13,26H,1-2H3,(H,20,21) |
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| InChIKey | KCFVQTFAOQOQMI-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 63.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.71 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide?
The IUPAC name of N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide (CID 142334183) is N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide?
The canonical SMILES for N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide is CN(c1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI)S(C)=O.
What is the InChIKey of N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide?
The InChIKey is KCFVQTFAOQOQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2IN5OPS/c1-23(27(2)25)10-6-4-3-5-8(10)20-9-7-11(16)21-14-12(9)22-15(13(17)18)24(14)26-19/h3-7,13,26H,1-2H3,(H,20,21).
What are the key properties of N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide?
N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide has a molecular weight of 543.71 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfinamide is sourced from PubChem (CID 142334183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).