About 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one
3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 166165883) has the molecular formula C27H27ClFN5O3
and a molecular weight of 524.00 g/mol. Its IUPAC name is 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one.
Molecular Properties
| Compound Name | 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one |
|---|
| PubChem CID | 166165883 |
|---|
| Molecular Formula | C27H27ClFN5O3 |
|---|
| Molecular Weight | 524.00 g/mol |
|---|
| Exact Mass | 523.18 |
|---|
| IUPAC Name | 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one |
|---|
| SMILES | Cn1cc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc(N2CCC[C@H](N)C2)c1=O |
|---|
| InChI | InChI=1S/C27H27ClFN5O3/c1-31-8-9-34(27(31)37)23-6-5-16(10-22(23)28)20-12-18(29)13-21(25(20)35)17-11-24(26(36)32(2)14-17)33-7-3-4-19(30)15-33/h5-6,8-14,19,35H,3-4,7,15,30H2,1-2H3/t19-/m0/s1 |
|---|
| InChIKey | RHACCVGKZGINGX-IBGZPJMESA-N |
|---|
| XLogP | 3.63 |
|---|
| TPSA | 98.42 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 524.00 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one (CID 166165883) is 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one is Cn1cc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc(N2CCC[C@H](N)C2)c1=O.
What is the InChIKey of 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is RHACCVGKZGINGX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-31-8-9-34(27(31)37)23-6-5-16(10-22(23)28)20-12-18(29)13-21(25(20)35)17-11-24(26(36)32(2)14-17)33-7-3-4-19(30)15-33/h5-6,8-14,19,35H,3-4,7,15,30H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one?
3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 524.00 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-aminopiperidin-1-yl]-5-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 166165883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).