About tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate
tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate (PubChem CID 156562802) has the molecular formula C28H33FN4O5
and a molecular weight of 524.59 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate |
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| PubChem CID | 156562802 |
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| Molecular Formula | C28H33FN4O5 |
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| Molecular Weight | 524.59 g/mol |
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| Exact Mass | 524.24 |
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| IUPAC Name | tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)NCC(C(=O)Nc1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1F)c1ccccc1 |
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| InChI | InChI=1S/C28H33FN4O5/c1-27(2,3)37-25(35)30-16-21(18-10-8-7-9-11-18)24(34)32-23-13-12-19(14-22(23)29)20-15-31-33(17-20)26(36)38-28(4,5)6/h7-15,17,21H,16H2,1-6H3,(H,30,35)(H,32,34) |
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| InChIKey | KVUXAFAVIYOFPO-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 111.55 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.59 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate (CID 156562802) is tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)NCC(C(=O)Nc1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1F)c1ccccc1.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is KVUXAFAVIYOFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-27(2,3)37-25(35)30-16-21(18-10-8-7-9-11-18)24(34)32-23-13-12-19(14-22(23)29)20-15-31-33(17-20)26(36)38-28(4,5)6/h7-15,17,21H,16H2,1-6H3,(H,30,35)(H,32,34).
What are the key properties of tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 524.59 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 156562802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).