lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate

C80H105F10LiN4O10S2 — CID 165109670

About lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate

lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate (PubChem CID 165109670) has the molecular formula C80H105F10LiN4O10S2 and a molecular weight of 1543.79 g/mol. Its IUPAC name is lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate
• PubChem CID: 165109670
• Molecular Formula: C80H105F10LiN4O10S2
• Molecular Weight: 1543.79 g/mol
• Exact Mass: 1542.73
• IUPAC Name: lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate
• SMILES: CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCCN(C)C)c(C)cc1=O)c1c(F)c(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c2c(F)c(-c3c(C)cc(C4CC4)cc3C)cc(C(F)(F)F)c2F)cc1CCCN(C)C.O.S.S.[Li+].[OH-]
• InChI: InChI=1S/C41H51F5N2O4.C39H47F5N2O4.Li.2H2O.2H2S/c1-9-52-36(51)20-30(19-34(49)33(15-23(2)3)48-22-28(11-10-14-47(7)8)24(4)18-35(48)50)38-39(42)31(21-32(40(38)43)41(44,45)46)37-25(5)16-29(17-26(37)6)27-12-13-27;1-21(2)13-31(46-20-26(9-8-12-45(6)7)22(3)16-33(46)48)32(47)17-28(18-34(49)50)36-37(40)29(19-30(38(36)41)39(42,43)44)35-23(4)14-27(15-24(35)5)25-10-11-25;;;;;/h16-18,21-23,27,30,33H,9-15,19-20H2,1-8H3;14-16,19-21,25,28,31H,8-13,17-18H2,1-7H3,(H,49,50);;4*1H2/q;;+1;;;;/p-1/t30-,33?;28-,31?;;;;;/m00...../s1
• InChIKey: CCWXKZQAYDLTDU-BWIYMYHUSA-M
• XLogP: 14.53
• TPSA: 209.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.79
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate?

The IUPAC name of lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate (CID 165109670) is lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate.

What is the SMILES notation for lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate?

The canonical SMILES for lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCCN(C)C)c(C)cc1=O)c1c(F)c(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c2c(F)c(-c3c(C)cc(C4CC4)cc3C)cc(C(F)(F)F)c2F)cc1CCCN(C)C.O.S.S.[Li+].[OH-].

What is the InChIKey of lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate?

The InChIKey is CCWXKZQAYDLTDU-BWIYMYHUSA-M. The full InChI is InChI=1S/C41H51F5N2O4.C39H47F5N2O4.Li.2H2O.2H2S/c1-9-52-36(51)20-30(19-34(49)33(15-23(2)3)48-22-28(11-10-14-47(7)8)24(4)18-35(48)50)38-39(42)31(21-32(40(38)43)41(44,45)46)37-25(5)16-29(17-26(37)6)27-12-13-27;1-21(2)13-31(46-20-26(9-8-12-45(6)7)22(3)16-33(46)48)32(47)17-28(18-34(49)50)36-37(40)29(19-30(38(36)41)39(42,43)44)35-23(4)14-27(15-24(35)5)25-10-11-25;;;;;/h16-18,21-23,27,30,33H,9-15,19-20H2,1-8H3;14-16,19-21,25,28,31H,8-13,17-18H2,1-7H3,(H,49,50);;4*1H2/q;;+1;;;;/p-1/t30-,33?;28-,31?;;;;;/m00...../s1.

What are the key properties of lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate?

lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate has a molecular weight of 1543.79 g/mol, XLogP of 14.53, 31 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate is sourced from PubChem (CID 165109670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).