About N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121252624) has the molecular formula C28H34FN5O4S
and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 121252624 |
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| Molecular Formula | C28H34FN5O4S |
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| Molecular Weight | 555.68 g/mol |
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| Exact Mass | 555.23 |
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| IUPAC Name | N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide |
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| SMILES | CCC1CCC(C)N1c1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1cccc(N)n1 |
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| InChI | InChI=1S/C28H34FN5O4S/c1-5-21-10-9-18(4)34(21)27-23(28(35)33-39(36,37)26-8-6-7-25(30)32-26)11-12-24(31-27)19-13-20(29)15-22(14-19)38-16-17(2)3/h6-8,11-15,17-18,21H,5,9-10,16H2,1-4H3,(H2,30,32)(H,33,35) |
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| InChIKey | PVIIRCHWGVGFLT-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 127.51 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 |
|---|
| MW ≤ 500 | 555.68 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121252624) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CCC1CCC(C)N1c1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1cccc(N)n1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is PVIIRCHWGVGFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-5-21-10-9-18(4)34(21)27-23(28(35)33-39(36,37)26-8-6-7-25(30)32-26)11-12-24(31-27)19-13-20(29)15-22(14-19)38-16-17(2)3/h6-8,11-15,17-18,21H,5,9-10,16H2,1-4H3,(H2,30,32)(H,33,35).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121252624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).