About N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide
N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide (PubChem CID 172570328) has the molecular formula C25H21ClF3N5O2S
and a molecular weight of 547.99 g/mol. Its IUPAC name is N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide |
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| PubChem CID | 172570328 |
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| Molecular Formula | C25H21ClF3N5O2S |
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| Molecular Weight | 547.99 g/mol |
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| Exact Mass | 547.11 |
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| IUPAC Name | N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide |
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| SMILES | Nc1cc(F)c(-n2cc(-c3cc(Cl)cc(NS(=O)(=O)C4CCCC4)c3F)c(-c3ccncc3)n2)c(F)c1 |
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| InChI | InChI=1S/C25H21ClF3N5O2S/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,1-4,30H2 |
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| InChIKey | JBBAWUMIPDMWEQ-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 102.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 547.99 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide?
The IUPAC name of N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide (CID 172570328) is N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide.
What is the SMILES notation for N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide?
The canonical SMILES for N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide is Nc1cc(F)c(-n2cc(-c3cc(Cl)cc(NS(=O)(=O)C4CCCC4)c3F)c(-c3ccncc3)n2)c(F)c1.
What is the InChIKey of N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide?
The InChIKey is JBBAWUMIPDMWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2S/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,1-4,30H2.
What are the key properties of N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide?
N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide has a molecular weight of 547.99 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-amino-2,6-difluorophenyl)-3-pyridin-4-ylpyrazol-4-yl]-5-chloro-2-fluorophenyl]cyclopentanesulfonamide is sourced from PubChem (CID 172570328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).