About N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide
N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide (PubChem CID 178178735) has the molecular formula C25H19ClF3IN4O2S
and a molecular weight of 658.87 g/mol. Its IUPAC name is N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide.
Molecular Properties
| Compound Name | N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide |
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| PubChem CID | 178178735 |
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| Molecular Formula | C25H19ClF3IN4O2S |
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| Molecular Weight | 658.87 g/mol |
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| Exact Mass | 657.99 |
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| IUPAC Name | N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide |
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| SMILES | O=S(=O)(Nc1cc(Cl)cc(-c2cn(-c3c(F)cc(I)cc3F)nc2-c2ccncc2)c1F)C1CCCC1 |
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| InChI | InChI=1S/C25H19ClF3IN4O2S/c26-15-9-18(23(29)22(10-15)33-37(35,36)17-3-1-2-4-17)19-13-34(25-20(27)11-16(30)12-21(25)28)32-24(19)14-5-7-31-8-6-14/h5-13,17,33H,1-4H2 |
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| InChIKey | UYRSGKKLHJPKFM-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 76.88 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 658.87 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide?
The IUPAC name of N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide (CID 178178735) is N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide.
What is the SMILES notation for N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide?
The canonical SMILES for N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide is O=S(=O)(Nc1cc(Cl)cc(-c2cn(-c3c(F)cc(I)cc3F)nc2-c2ccncc2)c1F)C1CCCC1.
What is the InChIKey of N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide?
The InChIKey is UYRSGKKLHJPKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3IN4O2S/c26-15-9-18(23(29)22(10-15)33-37(35,36)17-3-1-2-4-17)19-13-34(25-20(27)11-16(30)12-21(25)28)32-24(19)14-5-7-31-8-6-14/h5-13,17,33H,1-4H2.
What are the key properties of N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide?
N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide has a molecular weight of 658.87 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[1-(2,6-difluoro-4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]cyclopentanesulfonamide is sourced from PubChem (CID 178178735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).