About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide (PubChem CID 121252068) has the molecular formula C29H30FN5O5S
and a molecular weight of 579.65 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide |
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| PubChem CID | 121252068 |
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| Molecular Formula | C29H30FN5O5S |
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| Molecular Weight | 579.65 g/mol |
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| Exact Mass | 579.20 |
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| IUPAC Name | N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide |
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| SMILES | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCCc3ccccn3)n2)c1 |
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| InChI | InChI=1S/C29H30FN5O5S/c1-19(2)18-40-23-16-20(15-21(30)17-23)25-12-11-24(28(36)35-41(37,38)27-10-5-9-26(31)34-27)29(33-25)39-14-6-8-22-7-3-4-13-32-22/h3-5,7,9-13,15-17,19H,6,8,14,18H2,1-2H3,(H2,31,34)(H,35,36) |
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| InChIKey | SIQNYYNUZKVRLU-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 146.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.65 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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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-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide (CID 121252068) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCCc3ccccn3)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide?
The InChIKey is SIQNYYNUZKVRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O5S/c1-19(2)18-40-23-16-20(15-21(30)17-23)25-12-11-24(28(36)35-41(37,38)27-10-5-9-26(31)34-27)29(33-25)39-14-6-8-22-7-3-4-13-32-22/h3-5,7,9-13,15-17,19H,6,8,14,18H2,1-2H3,(H2,31,34)(H,35,36).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 4.43, 12 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-(3-pyridin-2-ylpropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121252068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).