About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide (PubChem CID 121250541) has the molecular formula C27H31FN4O6S
and a molecular weight of 558.63 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide |
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| PubChem CID | 121250541 |
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| Molecular Formula | C27H31FN4O6S |
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| Molecular Weight | 558.63 g/mol |
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| Exact Mass | 558.19 |
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| IUPAC Name | N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide |
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| SMILES | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCC3CCOCC3)n2)c1 |
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| InChI | InChI=1S/C27H31FN4O6S/c1-17(2)15-37-21-13-19(12-20(28)14-21)23-7-6-22(27(30-23)38-16-18-8-10-36-11-9-18)26(33)32-39(34,35)25-5-3-4-24(29)31-25/h3-7,12-14,17-18H,8-11,15-16H2,1-2H3,(H2,29,31)(H,32,33) |
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| InChIKey | CCWOTDZFRHQHRK-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 142.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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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 | 558.63 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide (CID 121250541) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCC3CCOCC3)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide?
The InChIKey is CCWOTDZFRHQHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O6S/c1-17(2)15-37-21-13-19(12-20(28)14-21)23-7-6-22(27(30-23)38-16-18-8-10-36-11-9-18)26(33)32-39(34,35)25-5-3-4-24(29)31-25/h3-7,12-14,17-18H,8-11,15-16H2,1-2H3,(H2,29,31)(H,32,33).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(oxan-4-ylmethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121250541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).