lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate

C78H99F8LiN4O14 — CID 158546000

About lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate

lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate (PubChem CID 158546000) has the molecular formula C78H99F8LiN4O14 and a molecular weight of 1475.59 g/mol. Its IUPAC name is lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate
• PubChem CID: 158546000
• Molecular Formula: C78H99F8LiN4O14
• Molecular Weight: 1475.59 g/mol
• Exact Mass: 1474.72
• IUPAC Name: lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate
• SMILES: CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CC(OC)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)ccc(OC)c2C)cc(C)c1F.COc1ccc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)CC(=O)C(CC(C)C)n3cc(CCN4CC(OC)C4)c(C(F)(F)F)cc3=O)c2)c1C.O.[Li+].[OH-]
• InChI: InChI=1S/C40H50F4N2O6.C38H46F4N2O6.Li.2H2O/c1-9-52-37(49)18-28(31-16-29(15-25(5)39(31)41)38-24(4)10-11-35(51-8)26(38)6)17-34(47)33(14-23(2)3)46-20-27(12-13-45-21-30(22-45)50-7)32(19-36(46)48)40(42,43)44;1-21(2)12-31(44-18-25(10-11-43-19-28(20-43)49-6)30(17-34(44)46)38(40,41)42)32(45)15-26(16-35(47)48)29-14-27(13-23(4)37(29)39)36-22(3)8-9-33(50-7)24(36)5;;;/h10-11,15-16,19-20,23,28,30,33H,9,12-14,17-18,21-22H2,1-8H3;8-9,13-14,17-18,21,26,28,31H,10-12,15-16,19-20H2,1-7H3,(H,47,48);;2*1H2/q;;+1;;/p-1/t28-,33?;26-,31?;;;/m00.../s1
• InChIKey: YJJSROBQZZWNLF-KNXAAEKASA-M
• XLogP: 11.05
• TPSA: 246.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.59
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate?

The IUPAC name of lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate (CID 158546000) is lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate?

The canonical SMILES for lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CC(OC)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)ccc(OC)c2C)cc(C)c1F.COc1ccc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)CC(=O)C(CC(C)C)n3cc(CCN4CC(OC)C4)c(C(F)(F)F)cc3=O)c2)c1C.O.[Li+].[OH-].

What is the InChIKey of lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate?

The InChIKey is YJJSROBQZZWNLF-KNXAAEKASA-M. The full InChI is InChI=1S/C40H50F4N2O6.C38H46F4N2O6.Li.2H2O/c1-9-52-37(49)18-28(31-16-29(15-25(5)39(31)41)38-24(4)10-11-35(51-8)26(38)6)17-34(47)33(14-23(2)3)46-20-27(12-13-45-21-30(22-45)50-7)32(19-36(46)48)40(42,43)44;1-21(2)12-31(44-18-25(10-11-43-19-28(20-43)49-6)30(17-34(44)46)38(40,41)42)32(45)15-26(16-35(47)48)29-14-27(13-23(4)37(29)39)36-22(3)8-9-33(50-7)24(36)5;;;/h10-11,15-16,19-20,23,28,30,33H,9,12-14,17-18,21-22H2,1-8H3;8-9,13-14,17-18,21,26,28,31H,10-12,15-16,19-20H2,1-7H3,(H,47,48);;2*1H2/q;;+1;;/p-1/t28-,33?;26-,31?;;;/m00.../s1.

What are the key properties of lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate?

lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate has a molecular weight of 1475.59 g/mol, XLogP of 11.05, 31 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate is sourced from PubChem (CID 158546000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).