About 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one
4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one (PubChem CID 166166690) has the molecular formula C26H25ClFN5O3
and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one.
Molecular Properties
| Compound Name | 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one |
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| PubChem CID | 166166690 |
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| Molecular Formula | C26H25ClFN5O3 |
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| Molecular Weight | 509.97 g/mol |
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| Exact Mass | 509.16 |
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| IUPAC Name | 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one |
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| SMILES | Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)n(C)c(=O)c4)c3O)cc2Cl)c1=O |
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| InChI | InChI=1S/C26H25ClFN5O3/c1-30-9-10-33(26(30)36)22-4-3-16(11-21(22)27)19-14-18(28)15-20(25(19)35)17-12-23(31(2)24(34)13-17)32-7-5-29-6-8-32/h3-4,9-15,29,35H,5-8H2,1-2H3 |
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| InChIKey | PQEKQOJTRHVYFA-UHFFFAOYSA-N |
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| XLogP | 3.12 |
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| TPSA | 84.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.97 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one?
The IUPAC name of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one (CID 166166690) is 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one.
What is the SMILES notation for 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one?
The canonical SMILES for 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)n(C)c(=O)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one?
The InChIKey is PQEKQOJTRHVYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-30-9-10-33(26(30)36)22-4-3-16(11-21(22)27)19-14-18(28)15-20(25(19)35)17-12-23(31(2)24(34)13-17)32-7-5-29-6-8-32/h3-4,9-15,29,35H,5-8H2,1-2H3.
What are the key properties of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one?
4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one has a molecular weight of 509.97 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one is sourced from PubChem (CID 166166690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).