About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide (PubChem CID 121251848) has the molecular formula C30H32FN5O5S
and a molecular weight of 593.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide |
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| PubChem CID | 121251848 |
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| Molecular Formula | C30H32FN5O5S |
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| Molecular Weight | 593.68 g/mol |
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| Exact Mass | 593.21 |
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| IUPAC Name | N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide |
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| SMILES | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCCCc3ccncc3)n2)c1 |
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| InChI | InChI=1S/C30H32FN5O5S/c1-20(2)19-41-24-17-22(16-23(31)18-24)26-10-9-25(29(37)36-42(38,39)28-8-5-7-27(32)35-28)30(34-26)40-15-4-3-6-21-11-13-33-14-12-21/h5,7-14,16-18,20H,3-4,6,15,19H2,1-2H3,(H2,32,35)(H,36,37) |
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| InChIKey | LXWBKEHFSMOZHS-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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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 | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 593.68 |
| LogP ≤ 5 | 4.82 |
| 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-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide (CID 121251848) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCCCc3ccncc3)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide?
The InChIKey is LXWBKEHFSMOZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5S/c1-20(2)19-41-24-17-22(16-23(31)18-24)26-10-9-25(29(37)36-42(38,39)28-8-5-7-27(32)35-28)30(34-26)40-15-4-3-6-21-11-13-33-14-12-21/h5,7-14,16-18,20H,3-4,6,15,19H2,1-2H3,(H2,32,35)(H,36,37).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 4.82, 13 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-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121251848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).