About N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121250672) has the molecular formula C29H36FN5O4S
and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 121250672 |
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| Molecular Formula | C29H36FN5O4S |
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| Molecular Weight | 569.70 g/mol |
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| Exact Mass | 569.25 |
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| IUPAC Name | N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide |
|---|
| SMILES | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC(C(C)(C)C)C3)n2)c1 |
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| InChI | InChI=1S/C29H36FN5O4S/c1-18(2)17-39-22-14-19(13-21(30)15-22)24-10-9-23(27(32-24)35-12-11-20(16-35)29(3,4)5)28(36)34-40(37,38)26-8-6-7-25(31)33-26/h6-10,13-15,18,20H,11-12,16-17H2,1-5H3,(H2,31,33)(H,34,36) |
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| InChIKey | MSQRLTKDSVKYPQ-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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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 | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 569.70 |
| LogP ≤ 5 | 4.89 |
| 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-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121250672) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-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-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-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(C(C)(C)C)C3)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is MSQRLTKDSVKYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4S/c1-18(2)17-39-22-14-19(13-21(30)15-22)24-10-9-23(27(32-24)35-12-11-20(16-35)29(3,4)5)28(36)34-40(37,38)26-8-6-7-25(31)33-26/h6-10,13-15,18,20H,11-12,16-17H2,1-5H3,(H2,31,33)(H,34,36).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 4.89, 8 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-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121250672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).