methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate

C59H49Cl2F5N8O13 — CID 157183707

About methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate

methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate (PubChem CID 157183707) has the molecular formula C59H49Cl2F5N8O13 and a molecular weight of 1243.98 g/mol. Its IUPAC name is methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate
• PubChem CID: 157183707
• Molecular Formula: C59H49Cl2F5N8O13
• Molecular Weight: 1243.98 g/mol
• Exact Mass: 1242.27
• IUPAC Name: methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate
• SMILES: C#Cc1ccc(-c2nc(C(=O)OC)c(OC)c(N)c2F)cc1.COC(=O)c1nc(-c2ccc(C=O)cc2)c(F)c(N)c1OC.COC(=O)c1nc(-c2ccc(Cl)c(F)c2)c(F)c(N)c1OC.COC(=O)c1nc(-c2ccc(Cl)cc2)c(F)c(N)c1OC
• InChI: InChI=1S/C16H13FN2O3.C15H13FN2O4.C14H11ClF2N2O3.C14H12ClFN2O3/c1-4-9-5-7-10(8-6-9)13-11(17)12(18)15(21-2)14(19-13)16(20)22-3;1-21-14-11(17)10(16)12(18-13(14)15(20)22-2)9-5-3-8(7-19)4-6-9;1-21-13-10(18)9(17)11(19-12(13)14(20)22-2)6-3-4-7(15)8(16)5-6;1-20-13-10(17)9(16)11(18-12(13)14(19)21-2)7-3-5-8(15)6-4-7/h1,5-8H,2-3H3,(H2,18,19);3-7H,1-2H3,(H2,17,18);3-5H,1-2H3,(H2,18,19);3-6H,1-2H3,(H2,17,18)
• InChIKey: AOWCRHXXTKDMSW-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 314.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.98
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate?

The IUPAC name of methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate (CID 157183707) is methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate.

What is the SMILES notation for methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate?

The canonical SMILES for methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate is C#Cc1ccc(-c2nc(C(=O)OC)c(OC)c(N)c2F)cc1.COC(=O)c1nc(-c2ccc(C=O)cc2)c(F)c(N)c1OC.COC(=O)c1nc(-c2ccc(Cl)c(F)c2)c(F)c(N)c1OC.COC(=O)c1nc(-c2ccc(Cl)cc2)c(F)c(N)c1OC.

What is the InChIKey of methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate?

The InChIKey is AOWCRHXXTKDMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3.C15H13FN2O4.C14H11ClF2N2O3.C14H12ClFN2O3/c1-4-9-5-7-10(8-6-9)13-11(17)12(18)15(21-2)14(19-13)16(20)22-3;1-21-14-11(17)10(16)12(18-13(14)15(20)22-2)9-5-3-8(7-19)4-6-9;1-21-13-10(18)9(17)11(19-12(13)14(20)22-2)6-3-4-7(15)8(16)5-6;1-20-13-10(17)9(16)11(18-12(13)14(19)21-2)7-3-5-8(15)6-4-7/h1,5-8H,2-3H3,(H2,18,19);3-7H,1-2H3,(H2,17,18);3-5H,1-2H3,(H2,18,19);3-6H,1-2H3,(H2,17,18).

What are the key properties of methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate?

methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate has a molecular weight of 1243.98 g/mol, XLogP of 10.30, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-ethynylphenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-6-(4-formylphenyl)-3-methoxypyridine-2-carboxylate is sourced from PubChem (CID 157183707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).