About 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine
5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine (PubChem CID 142334055) has the molecular formula C17H15ClF2IN4PS
and a molecular weight of 538.73 g/mol. Its IUPAC name is 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine.
Molecular Properties
| Compound Name | 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine |
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| PubChem CID | 142334055 |
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| Molecular Formula | C17H15ClF2IN4PS |
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| Molecular Weight | 538.73 g/mol |
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| Exact Mass | 537.95 |
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| IUPAC Name | 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine |
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| SMILES | CSc1cc(C2CC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI |
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| InChI | InChI=1S/C17H15ClF2IN4PS/c1-27-12-6-9(8-2-3-8)4-5-10(12)22-11-7-13(18)23-16-14(11)24-17(15(19)20)25(16)26-21/h4-8,15,26H,2-3H2,1H3,(H,22,23) |
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| InChIKey | FTZHWIBPESZPOV-UHFFFAOYSA-N |
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| XLogP | 7.16 |
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| TPSA | 42.74 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 | 538.73 |
| LogP ≤ 5 | 7.16 |
| 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 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine (CID 142334055) is 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine is CSc1cc(C2CC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI.
What is the InChIKey of 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?
The InChIKey is FTZHWIBPESZPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2IN4PS/c1-27-12-6-9(8-2-3-8)4-5-10(12)22-11-7-13(18)23-16-14(11)24-17(15(19)20)25(16)26-21/h4-8,15,26H,2-3H2,1H3,(H,22,23).
What are the key properties of 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?
5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine has a molecular weight of 538.73 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-cyclopropyl-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 142334055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).