About tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate
tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 172570191) has the molecular formula C33H37FN6O5S
and a molecular weight of 648.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate |
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| PubChem CID | 172570191 |
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| Molecular Formula | C33H37FN6O5S |
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| Molecular Weight | 648.76 g/mol |
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| Exact Mass | 648.25 |
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| IUPAC Name | tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate |
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| SMILES | CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc2-c2ccncc2)c1F |
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| InChI | InChI=1S/C33H37FN6O5S/c1-5-21-46(43,44)37-28-8-6-7-26(29(28)34)27-22-40(36-30(27)23-13-15-35-16-14-23)25-11-9-24(10-12-25)31(41)38-17-19-39(20-18-38)32(42)45-33(2,3)4/h6-16,22,37H,5,17-21H2,1-4H3 |
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| InChIKey | UVFONORAKVIGTJ-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 126.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.76 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate (CID 172570191) is tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate is CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc2-c2ccncc2)c1F.
What is the InChIKey of tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is UVFONORAKVIGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O5S/c1-5-21-46(43,44)37-28-8-6-7-26(29(28)34)27-22-40(36-30(27)23-13-15-35-16-14-23)25-11-9-24(10-12-25)31(41)38-17-19-39(20-18-38)32(42)45-33(2,3)4/h6-16,22,37H,5,17-21H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 648.76 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 172570191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).