About 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 24746612) has the molecular formula C26H26F2N4O4
and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide.
Molecular Properties
| Compound Name | 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide |
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| PubChem CID | 24746612 |
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| Molecular Formula | C26H26F2N4O4 |
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| Molecular Weight | 496.51 g/mol |
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| Exact Mass | 496.19 |
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| IUPAC Name | 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide |
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| SMILES | Cc1cc(C(=O)NCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-] |
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| InChI | InChI=1S/C26H26F2N4O4/c1-16-14-17(26(34)30-7-9-31-10-12-36-13-11-31)2-4-19(16)24-23(29)21(6-8-32(24)35)25(33)20-5-3-18(27)15-22(20)28/h2-6,8,14-15H,7,9-13,29H2,1H3,(H,30,34) |
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| InChIKey | NTRLABAGVAIIGS-UHFFFAOYSA-N |
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| XLogP | 2.45 |
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| TPSA | 111.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 496.51 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide (CID 24746612) is 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide is Cc1cc(C(=O)NCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].
What is the InChIKey of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is NTRLABAGVAIIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-16-14-17(26(34)30-7-9-31-10-12-36-13-11-31)2-4-19(16)24-23(29)21(6-8-32(24)35)25(33)20-5-3-18(27)15-22(20)28/h2-6,8,14-15H,7,9-13,29H2,1H3,(H,30,34).
What are the key properties of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide?
4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 496.51 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 24746612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).