About (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685671) has the molecular formula C27H26FN3O5S
and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide |
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| PubChem CID | 122685671 |
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| Molecular Formula | C27H26FN3O5S |
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| Molecular Weight | 523.59 g/mol |
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| Exact Mass | 523.16 |
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| IUPAC Name | (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide |
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| SMILES | Cc1ccc(COc2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cn1 |
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| InChI | InChI=1S/C27H26FN3O5S/c1-18-7-8-20(16-29-18)17-35-23-5-2-4-19(12-23)15-30-27(32)24-6-3-11-31(24)37(33,34)26-14-21-13-22(28)9-10-25(21)36-26/h2,4-5,7-10,12-14,16,24H,3,6,11,15,17H2,1H3,(H,30,32)/t24-/m0/s1 |
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| InChIKey | NZJMIEMDZGIAMW-DEOSSOPVSA-N |
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| XLogP | 4.32 |
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| TPSA | 101.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 523.59 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685671) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(COc2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cn1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NZJMIEMDZGIAMW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-18-7-8-20(16-29-18)17-35-23-5-2-4-19(12-23)15-30-27(32)24-6-3-11-31(24)37(33,34)26-14-21-13-22(28)9-10-25(21)36-26/h2,4-5,7-10,12-14,16,24H,3,6,11,15,17H2,1H3,(H,30,32)/t24-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).