About ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 24998939) has the molecular formula C25H29ClFN5O6S
and a molecular weight of 582.05 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate |
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| PubChem CID | 24998939 |
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| Molecular Formula | C25H29ClFN5O6S |
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| Molecular Weight | 582.05 g/mol |
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| Exact Mass | 581.15 |
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| IUPAC Name | ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate |
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| SMILES | CCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Nc3ccc(F)cc3)CC2)nc1CN1CCCC1=O |
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| InChI | InChI=1S/C25H29ClFN5O6S/c1-2-38-25(35)19-14-20(26)23(28-21(19)15-32-11-3-4-22(32)33)31-12-9-16(10-13-31)24(34)30-39(36,37)29-18-7-5-17(27)6-8-18/h5-8,14,16,29H,2-4,9-13,15H2,1H3,(H,30,34) |
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| InChIKey | DJSCHXVUQRKUHU-UHFFFAOYSA-N |
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| XLogP | 2.86 |
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| TPSA | 138.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 582.05 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (CID 24998939) is ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Nc3ccc(F)cc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is DJSCHXVUQRKUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O6S/c1-2-38-25(35)19-14-20(26)23(28-21(19)15-32-11-3-4-22(32)33)31-12-9-16(10-13-31)24(34)30-39(36,37)29-18-7-5-17(27)6-8-18/h5-8,14,16,29H,2-4,9-13,15H2,1H3,(H,30,34).
What are the key properties of ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 582.05 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfamoylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 24998939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).