About [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
[3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24746456) has the molecular formula C25H25F2N3O4
and a molecular weight of 469.49 g/mol. Its IUPAC name is [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
Molecular Properties
| Compound Name | [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone |
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| PubChem CID | 24746456 |
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| Molecular Formula | C25H25F2N3O4 |
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| Molecular Weight | 469.49 g/mol |
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| Exact Mass | 469.18 |
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| IUPAC Name | [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone |
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| SMILES | Cc1cc(OCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-] |
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| InChI | InChI=1S/C25H25F2N3O4/c1-16-14-18(34-13-10-29-8-11-33-12-9-29)3-5-19(16)24-23(28)21(6-7-30(24)32)25(31)20-4-2-17(26)15-22(20)27/h2-7,14-15H,8-13,28H2,1H3 |
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| InChIKey | PRIXMKFORFZRFU-UHFFFAOYSA-N |
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| XLogP | 3.10 |
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| TPSA | 91.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 469.49 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 1 |
| 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 [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24746456) is [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is Cc1cc(OCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].
What is the InChIKey of [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is PRIXMKFORFZRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-16-14-18(34-13-10-29-8-11-33-12-9-29)3-5-19(16)24-23(28)21(6-7-30(24)32)25(31)20-4-2-17(26)15-22(20)27/h2-7,14-15H,8-13,28H2,1H3.
What are the key properties of [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 469.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24746456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).