About N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118238015) has the molecular formula C22H16ClF3N6O2S
and a molecular weight of 520.92 g/mol. Its IUPAC name is N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| PubChem CID | 118238015 |
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| Molecular Formula | C22H16ClF3N6O2S |
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| Molecular Weight | 520.92 g/mol |
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| Exact Mass | 520.07 |
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| IUPAC Name | N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| SMILES | Cc1nccc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)c(F)cn2)n1 |
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| InChI | InChI=1S/C22H16ClF3N6O2S/c1-11-15(14-8-20(28-10-17(14)26)31-19-5-6-27-12(2)30-19)9-29-22(23)21(11)32-35(33,34)18-4-3-13(24)7-16(18)25/h3-10,32H,1-2H3,(H,27,28,30,31) |
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| InChIKey | GBRMWCSOJTYVLY-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 109.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.92 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118238015) is N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1nccc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)c(F)cn2)n1.
What is the InChIKey of N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is GBRMWCSOJTYVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2S/c1-11-15(14-8-20(28-10-17(14)26)31-19-5-6-27-12(2)30-19)9-29-22(23)21(11)32-35(33,34)18-4-3-13(24)7-16(18)25/h3-10,32H,1-2H3,(H,27,28,30,31).
What are the key properties of N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 520.92 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[5-fluoro-2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118238015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).