(3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid

C36H43F5N2O4S — CID 170028963

About (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid

(3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid (PubChem CID 170028963) has the molecular formula C36H43F5N2O4S and a molecular weight of 694.81 g/mol. Its IUPAC name is (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid.

Molecular Properties

• Compound Name: (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid
• PubChem CID: 170028963
• Molecular Formula: C36H43F5N2O4S
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.29
• IUPAC Name: (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid
• SMILES: Cc1cc(-c2c(C)cc(F)cc2C)cc(C(CCC(=O)[C@H](C(S)C(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)CC(=O)O)c1F
• InChI: InChI=1S/C36H43F5N2O4S/c1-19(2)35(48)34(43-18-24(10-11-42(6)7)28(17-30(43)45)36(39,40)41)29(44)9-8-23(16-31(46)47)27-15-25(12-22(5)33(27)38)32-20(3)13-26(37)14-21(32)4/h12-15,17-19,23,34-35,48H,8-11,16H2,1-7H3,(H,46,47)/t23?,34-,35?/m1/s1
• InChIKey: LDQIYHFQMNXIJW-DSABARIUSA-N
• XLogP: 7.94
• TPSA: 79.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid?

The IUPAC name of (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid (CID 170028963) is (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid.

What is the SMILES notation for (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid?

The canonical SMILES for (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid is Cc1cc(-c2c(C)cc(F)cc2C)cc(C(CCC(=O)[C@H](C(S)C(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)CC(=O)O)c1F.

What is the InChIKey of (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid?

The InChIKey is LDQIYHFQMNXIJW-DSABARIUSA-N. The full InChI is InChI=1S/C36H43F5N2O4S/c1-19(2)35(48)34(43-18-24(10-11-42(6)7)28(17-30(43)45)36(39,40)41)29(44)9-8-23(16-31(46)47)27-15-25(12-22(5)33(27)38)32-20(3)13-26(37)14-21(32)4/h12-15,17-19,23,34-35,48H,8-11,16H2,1-7H3,(H,46,47)/t23?,34-,35?/m1/s1.

What are the key properties of (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid?

(3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid has a molecular weight of 694.81 g/mol, XLogP of 7.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid is sourced from PubChem (CID 170028963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).