About N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide (PubChem CID 171645407) has the molecular formula C26H29FN4O4S
and a molecular weight of 512.61 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide.
Molecular Properties
| Compound Name | N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide |
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| PubChem CID | 171645407 |
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| Molecular Formula | C26H29FN4O4S |
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| Molecular Weight | 512.61 g/mol |
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| Exact Mass | 512.19 |
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| IUPAC Name | N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide |
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| SMILES | Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1OC1=C2C=C(S(C)(=O)=O)C=CC2NC=C1 |
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| InChI | InChI=1S/C26H29FN4O4S/c1-16-10-17(12-24(32)30-18-14-29-31(15-18)26(2,3)4)11-21(27)25(16)35-23-8-9-28-22-7-6-19(13-20(22)23)36(5,33)34/h6-11,13-15,22,28H,12H2,1-5H3,(H,30,32) |
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| InChIKey | JCFMCOVJIHMSCX-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 102.32 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 512.61 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide (CID 171645407) is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1OC1=C2C=C(S(C)(=O)=O)C=CC2NC=C1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide?
The InChIKey is JCFMCOVJIHMSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-16-10-17(12-24(32)30-18-14-29-31(15-18)26(2,3)4)11-21(27)25(16)35-23-8-9-28-22-7-6-19(13-20(22)23)36(5,33)34/h6-11,13-15,22,28H,12H2,1-5H3,(H,30,32).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide has a molecular weight of 512.61 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[(6-methylsulfonyl-1,8a-dihydroquinolin-4-yl)oxy]phenyl]acetamide is sourced from PubChem (CID 171645407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).