About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide (PubChem CID 3447527) has the molecular formula C31H27FN4O4
and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide.
Molecular Properties
| Compound Name | N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide |
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| PubChem CID | 3447527 |
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| Molecular Formula | C31H27FN4O4 |
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| Molecular Weight | 538.58 g/mol |
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| Exact Mass | 538.20 |
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| IUPAC Name | N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide |
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| SMILES | COc1ccc(CC(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)Cc2ccco2)cc1 |
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| InChI | InChI=1S/C31H27FN4O4/c1-39-26-15-9-22(10-16-26)18-31(38)35(20-27-8-5-17-40-27)21-30(37)33-29-19-28(23-6-3-2-4-7-23)34-36(29)25-13-11-24(32)12-14-25/h2-17,19H,18,20-21H2,1H3,(H,33,37) |
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| InChIKey | CPIMZNDVFAAMLL-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 89.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.58 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide (CID 3447527) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)Cc2ccco2)cc1.
What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is CPIMZNDVFAAMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4/c1-39-26-15-9-22(10-16-26)18-31(38)35(20-27-8-5-17-40-27)21-30(37)33-29-19-28(23-6-3-2-4-7-23)34-36(29)25-13-11-24(32)12-14-25/h2-17,19H,18,20-21H2,1H3,(H,33,37).
What are the key properties of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide?
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 538.58 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3447527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).