About 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide
2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134398828) has the molecular formula C20H16ClF3N4O5S
and a molecular weight of 516.89 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 134398828 |
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| Molecular Formula | C20H16ClF3N4O5S |
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| Molecular Weight | 516.89 g/mol |
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| Exact Mass | 516.05 |
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| IUPAC Name | 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide |
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| SMILES | O=C(NS(=O)(=O)c1cccc(O)c1)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl |
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| InChI | InChI=1S/C20H16ClF3N4O5S/c21-17-14(18(30)27-34(31,32)13-3-1-2-12(29)10-13)4-5-15(25-17)28-9-6-16(26-28)33-11-19(7-8-19)20(22,23)24/h1-6,9-10,29H,7-8,11H2,(H,27,30) |
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| InChIKey | PGDSSPMXONNDHU-UHFFFAOYSA-N |
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| XLogP | 3.47 |
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| TPSA | 123.41 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.89 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134398828) is 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide is O=C(NS(=O)(=O)c1cccc(O)c1)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is PGDSSPMXONNDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O5S/c21-17-14(18(30)27-34(31,32)13-3-1-2-12(29)10-13)4-5-15(25-17)28-9-6-16(26-28)33-11-19(7-8-19)20(22,23)24/h1-6,9-10,29H,7-8,11H2,(H,27,30).
What are the key properties of 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 516.89 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134398828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).