About N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide
N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide (PubChem CID 19759469) has the molecular formula C23H22BrN5O3
and a molecular weight of 496.37 g/mol. Its IUPAC name is N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide.
Molecular Properties
| Compound Name | N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide |
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| PubChem CID | 19759469 |
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| Molecular Formula | C23H22BrN5O3 |
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| Molecular Weight | 496.37 g/mol |
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| Exact Mass | 495.09 |
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| IUPAC Name | N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide |
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| SMILES | CCCC(=O)N(Cc1ccc(-c2cn(C)c(Br)c2C#N)cc1)c1nccc(C)c1[N+](=O)[O-] |
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| InChI | InChI=1S/C23H22BrN5O3/c1-4-5-20(30)28(23-21(29(31)32)15(2)10-11-26-23)13-16-6-8-17(9-7-16)19-14-27(3)22(24)18(19)12-25/h6-11,14H,4-5,13H2,1-3H3 |
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| InChIKey | DWPINPJCTLQMGJ-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 105.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.37 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide?
The IUPAC name of N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide (CID 19759469) is N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide.
What is the SMILES notation for N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide?
The canonical SMILES for N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide is CCCC(=O)N(Cc1ccc(-c2cn(C)c(Br)c2C#N)cc1)c1nccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide?
The InChIKey is DWPINPJCTLQMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c1-4-5-20(30)28(23-21(29(31)32)15(2)10-11-26-23)13-16-6-8-17(9-7-16)19-14-27(3)22(24)18(19)12-25/h6-11,14H,4-5,13H2,1-3H3.
What are the key properties of N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide?
N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide has a molecular weight of 496.37 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide is sourced from PubChem (CID 19759469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).