About N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121251046) has the molecular formula C32H34FN5O4S
and a molecular weight of 603.72 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 121251046 |
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| Molecular Formula | C32H34FN5O4S |
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| Molecular Weight | 603.72 g/mol |
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| Exact Mass | 603.23 |
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| IUPAC Name | N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide |
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| SMILES | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC(Cc4ccccc4)C3)n2)c1 |
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| InChI | InChI=1S/C32H34FN5O4S/c1-21(2)20-42-26-17-24(16-25(33)18-26)28-12-11-27(32(39)37-43(40,41)30-10-6-9-29(34)36-30)31(35-28)38-14-13-23(19-38)15-22-7-4-3-5-8-22/h3-12,16-18,21,23H,13-15,19-20H2,1-2H3,(H2,34,36)(H,37,39) |
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| InChIKey | VCAWVVHBGGLGCB-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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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 | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.72 |
| LogP ≤ 5 | 5.09 |
| 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-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121251046) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-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-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC(Cc4ccccc4)C3)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is VCAWVVHBGGLGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O4S/c1-21(2)20-42-26-17-24(16-25(33)18-26)28-12-11-27(32(39)37-43(40,41)30-10-6-9-29(34)36-30)31(35-28)38-14-13-23(19-38)15-22-7-4-3-5-8-22/h3-12,16-18,21,23H,13-15,19-20H2,1-2H3,(H2,34,36)(H,37,39).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 603.72 g/mol, XLogP of 5.09, 10 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-(3-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121251046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).