ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate

C37H47F3N2O4 — CID 159311975

About ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate

ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate (PubChem CID 159311975) has the molecular formula C37H47F3N2O4 and a molecular weight of 640.79 g/mol. Its IUPAC name is ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate.

Molecular Properties

• Compound Name: ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
• PubChem CID: 159311975
• Molecular Formula: C37H47F3N2O4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.35
• IUPAC Name: ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
• SMILES: CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C)c(F)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F
• InChI: InChI=1S/C37H47F3N2O4/c1-10-46-33(44)19-27(30-17-28(14-24(6)35(30)39)34-22(4)15-29(38)16-23(34)5)18-32(43)31(13-21(2)3)42-20-26(11-12-41(8)9)25(7)36(40)37(42)45/h14-17,20-21,27,31H,10-13,18-19H2,1-9H3/t27-,31?/m0/s1
• InChIKey: PQUDAJUTFIOOBO-LMUZMDBKSA-N
• XLogP: 7.55
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate?

The IUPAC name of ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate (CID 159311975) is ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate.

What is the SMILES notation for ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate?

The canonical SMILES for ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C)c(F)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F.

What is the InChIKey of ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate?

The InChIKey is PQUDAJUTFIOOBO-LMUZMDBKSA-N. The full InChI is InChI=1S/C37H47F3N2O4/c1-10-46-33(44)19-27(30-17-28(14-24(6)35(30)39)34-22(4)15-29(38)16-23(34)5)18-32(43)31(13-21(2)3)42-20-26(11-12-41(8)9)25(7)36(40)37(42)45/h14-17,20-21,27,31H,10-13,18-19H2,1-9H3/t27-,31?/m0/s1.

What are the key properties of ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate?

ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate has a molecular weight of 640.79 g/mol, XLogP of 7.55, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate is sourced from PubChem (CID 159311975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).