About N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 59636591) has the molecular formula C19H19ClFIN4O3S
and a molecular weight of 564.81 g/mol. Its IUPAC name is N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
Molecular Properties
| Compound Name | N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide |
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| PubChem CID | 59636591 |
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| Molecular Formula | C19H19ClFIN4O3S |
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| Molecular Weight | 564.81 g/mol |
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| Exact Mass | 563.99 |
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| IUPAC Name | N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide |
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| SMILES | Cn1cnc2c(Cl)c(Cc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO)CC3)nc21 |
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| InChI | InChI=1S/C19H19ClFIN4O3S/c1-26-10-23-16-15(20)13(8-11-2-3-12(22)9-14(11)21)17(24-18(16)26)25-30(28,29)19(4-5-19)6-7-27/h2-3,9-10,27H,4-8H2,1H3,(H,24,25) |
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| InChIKey | RFBFHBKPLAISOA-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 97.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 564.81 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 59636591) is N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cn1cnc2c(Cl)c(Cc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO)CC3)nc21.
What is the InChIKey of N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is RFBFHBKPLAISOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFIN4O3S/c1-26-10-23-16-15(20)13(8-11-2-3-12(22)9-14(11)21)17(24-18(16)26)25-30(28,29)19(4-5-19)6-7-27/h2-3,9-10,27H,4-8H2,1H3,(H,24,25).
What are the key properties of N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 564.81 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 59636591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).