About 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (PubChem CID 147727848) has the molecular formula C26H21F4N3O4S
and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one.
Molecular Properties
| Compound Name | 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one |
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| PubChem CID | 147727848 |
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| Molecular Formula | C26H21F4N3O4S |
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| Molecular Weight | 547.53 g/mol |
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| Exact Mass | 547.12 |
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| IUPAC Name | 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one |
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| SMILES | O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1 |
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| InChI | InChI=1S/C26H21F4N3O4S/c27-19-4-7-23-18(12-19)14-25(37-23)38(35,36)33-11-1-2-21(33)22(34)6-5-20-13-16(9-10-31-20)17-3-8-24(32-15-17)26(28,29)30/h3-4,7-10,12-15,21H,1-2,5-6,11H2/t21-/m0/s1 |
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| InChIKey | GXVLNENPDQBBAR-NRFANRHFSA-N |
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| XLogP | 5.40 |
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| TPSA | 93.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 547.53 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (CID 147727848) is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
The InChIKey is GXVLNENPDQBBAR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21F4N3O4S/c27-19-4-7-23-18(12-19)14-25(37-23)38(35,36)33-11-1-2-21(33)22(34)6-5-20-13-16(9-10-31-20)17-3-8-24(32-15-17)26(28,29)30/h3-4,7-10,12-15,21H,1-2,5-6,11H2/t21-/m0/s1.
What are the key properties of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one has a molecular weight of 547.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 147727848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).