(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
C37H46F2N2O5 — CID 159409330
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
SMILESCOC1CN(CCc2cn(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)cc(C)c3F)c(=O)c(F)c2C)C1
InChIInChI=1S/C37H46F2N2O5/c1-21(2)13-31(41-18-26(25(6)36(39)37(41)45)11-12-40-19-29(20-40)46-7)32(42)16-27(17-33(43)44)30-15-28(14-24(5)35(30)38)34-22(3)9-8-10-23(34)4/h8-10,14-15,18,21,27,29,31H,11-13,16-17,19-20H2,1-7H3,(H,43,44)/t27-,31?/m0/s1
InChIKeyAUCYFFAMEMGCND-LMUZMDBKSA-N
MW636.78 g/mol
LogP6.71
Rot. Bonds14
About (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid (PubChem CID 159409330) has the molecular formula C37H46F2N2O5 and a molecular weight of 636.78 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid |
|---|---|
| PubChem CID | 159409330 |
| Molecular Formula | C37H46F2N2O5 |
| Molecular Weight | 636.78 g/mol |
| Exact Mass | 636.34 |
| IUPAC Name | (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid |
| SMILES | COC1CN(CCc2cn(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)cc(C)c3F)c(=O)c(F)c2C)C1 |
| InChI | InChI=1S/C37H46F2N2O5/c1-21(2)13-31(41-18-26(25(6)36(39)37(41)45)11-12-40-19-29(20-40)46-7)32(42)16-27(17-33(43)44)30-15-28(14-24(5)35(30)38)34-22(3)9-8-10-23(34)4/h8-10,14-15,18,21,27,29,31H,11-13,16-17,19-20H2,1-7H3,(H,43,44)/t27-,31?/m0/s1 |
| InChIKey | AUCYFFAMEMGCND-LMUZMDBKSA-N |
| XLogP | 6.71 |
| TPSA | 88.84 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 636.78 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?
The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid (CID 159409330) is (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?
The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid is COC1CN(CCc2cn(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)cc(C)c3F)c(=O)c(F)c2C)C1.
What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?
The InChIKey is AUCYFFAMEMGCND-LMUZMDBKSA-N. The full InChI is InChI=1S/C37H46F2N2O5/c1-21(2)13-31(41-18-26(25(6)36(39)37(41)45)11-12-40-19-29(20-40)46-7)32(42)16-27(17-33(43)44)30-15-28(14-24(5)35(30)38)34-22(3)9-8-10-23(34)4/h8-10,14-15,18,21,27,29,31H,11-13,16-17,19-20H2,1-7H3,(H,43,44)/t27-,31?/m0/s1.
What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid has a molecular weight of 636.78 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 159409330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159409330 — identifiers, structure, computed properties (public domain)
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