ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate

C54H47Cl3F10N8O10S3 — CID 159276046

About ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate

ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate (PubChem CID 159276046) has the molecular formula C54H47Cl3F10N8O10S3 and a molecular weight of 1360.56 g/mol. Its IUPAC name is ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate
• PubChem CID: 159276046
• Molecular Formula: C54H47Cl3F10N8O10S3
• Molecular Weight: 1360.56 g/mol
• Exact Mass: 1358.15
• IUPAC Name: ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate
• SMILES: CCOC(=O)c1nc(-c2ccc(Cl)cc2F)cc(N)c1SCC(F)(F)F.COC(=O)c1nc(-c2ccc(Cl)c(F)c2)c(F)c(N)c1SC.COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)c(F)c(N)c1SC.COC(=O)c1nc(C(F)F)cc(N)c1OC
• InChI: InChI=1S/C16H13ClF4N2O2S.C15H13ClF2N2O3S.C14H11ClF2N2O2S.C9H10F2N2O3/c1-2-25-15(24)13-14(26-7-16(19,20)21)11(22)6-12(23-13)9-4-3-8(17)5-10(9)18;1-22-13-7(16)5-4-6(8(13)17)11-9(18)10(19)14(24-3)12(20-11)15(21)23-2;1-21-14(20)12-13(22-2)10(18)9(17)11(19-12)6-3-4-7(15)8(16)5-6;1-15-7-4(12)3-5(8(10)11)13-6(7)9(14)16-2/h3-6H,2,7H2,1H3,(H2,22,23);4-5H,1-3H3,(H2,19,20);3-5H,1-2H3,(H2,18,19);3,8H,1-2H3,(H2,12,13)
• InChIKey: KYIATPVYMMBLMJ-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 279.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.56
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate?

The IUPAC name of ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate (CID 159276046) is ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate.

What is the SMILES notation for ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate?

The canonical SMILES for ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate is CCOC(=O)c1nc(-c2ccc(Cl)cc2F)cc(N)c1SCC(F)(F)F.COC(=O)c1nc(-c2ccc(Cl)c(F)c2)c(F)c(N)c1SC.COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)c(F)c(N)c1SC.COC(=O)c1nc(C(F)F)cc(N)c1OC.

What is the InChIKey of ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate?

The InChIKey is KYIATPVYMMBLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O2S.C15H13ClF2N2O3S.C14H11ClF2N2O2S.C9H10F2N2O3/c1-2-25-15(24)13-14(26-7-16(19,20)21)11(22)6-12(23-13)9-4-3-8(17)5-10(9)18;1-22-13-7(16)5-4-6(8(13)17)11-9(18)10(19)14(24-3)12(20-11)15(21)23-2;1-21-14(20)12-13(22-2)10(18)9(17)11(19-12)6-3-4-7(15)8(16)5-6;1-15-7-4(12)3-5(8(10)11)13-6(7)9(14)16-2/h3-6H,2,7H2,1H3,(H2,22,23);4-5H,1-3H3,(H2,19,20);3-5H,1-2H3,(H2,18,19);3,8H,1-2H3,(H2,12,13).

What are the key properties of ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate?

ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate has a molecular weight of 1360.56 g/mol, XLogP of 13.90, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethylsulfanyl)pyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methylsulfanylpyridine-2-carboxylate;methyl 4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate is sourced from PubChem (CID 159276046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).