About 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine (PubChem CID 59811000) has the molecular formula C26H30FN7O2S2
and a molecular weight of 555.71 g/mol. Its IUPAC name is 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine.
Molecular Properties
| Compound Name | 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine |
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| PubChem CID | 59811000 |
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| Molecular Formula | C26H30FN7O2S2 |
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| Molecular Weight | 555.71 g/mol |
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| Exact Mass | 555.19 |
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| IUPAC Name | 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine |
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| SMILES | CCN([C@@H]1CCN(Cc2ccc(F)cc2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1 |
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| InChI | InChI=1S/C26H30FN7O2S2/c1-2-34(21-10-14-33(18-21)17-19-5-7-20(27)8-6-19)38(35,36)30-11-9-22-25(23-16-28-12-13-29-23)31-32-26(22)24-4-3-15-37-24/h3-8,12-13,15-16,21,30H,2,9-11,14,17-18H2,1H3,(H,31,32)/t21-/m1/s1 |
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| InChIKey | AWJMFEYBSXFOTF-OAQYLSRUSA-N |
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| XLogP | 3.71 |
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| TPSA | 107.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.71 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
The IUPAC name of 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine (CID 59811000) is 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine.
What is the SMILES notation for 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
The canonical SMILES for 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine is CCN([C@@H]1CCN(Cc2ccc(F)cc2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1.
What is the InChIKey of 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
The InChIKey is AWJMFEYBSXFOTF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30FN7O2S2/c1-2-34(21-10-14-33(18-21)17-19-5-7-20(27)8-6-19)38(35,36)30-11-9-22-25(23-16-28-12-13-29-23)31-32-26(22)24-4-3-15-37-24/h3-8,12-13,15-16,21,30H,2,9-11,14,17-18H2,1H3,(H,31,32)/t21-/m1/s1.
What are the key properties of 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine has a molecular weight of 555.71 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine is sourced from PubChem (CID 59811000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).