4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid

C67H45BrClF14IN10O17 — CID 161338046

About 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid

4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid (PubChem CID 161338046) has the molecular formula C67H45BrClF14IN10O17 and a molecular weight of 1770.38 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid
• PubChem CID: 161338046
• Molecular Formula: C67H45BrClF14IN10O17
• Molecular Weight: 1770.38 g/mol
• Exact Mass: 1768.07
• IUPAC Name: 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid
• SMILES: COc1c(C(=O)O)nc(-c2cc(F)c(Cl)cc2F)c(F)c1N.COc1c(C(=O)O)nc(-c2ccc(Br)c(F)c2F)c(F)c1N.COc1c(C(=O)O)nc(-c2ccc(C(F)(F)F)c(F)c2F)c(F)c1N.COc1c(C(=O)O)nc(-c2ccc(I)cc2)c(F)c1N.COc1c(C(=O)O)nc(-c2ccc3c(c2)OCO3)c(F)c1N
• InChI: InChI=1S/C14H8F6N2O3.C14H11FN2O5.C13H8BrF3N2O3.C13H8ClF3N2O3.C13H10FIN2O3/c1-25-12-9(21)8(17)10(22-11(12)13(23)24)4-2-3-5(14(18,19)20)7(16)6(4)15;1-20-13-10(16)9(15)11(17-12(13)14(18)19)6-2-3-7-8(4-6)22-5-21-7;1-22-12-9(18)8(17)10(19-11(12)13(20)21)4-2-3-5(14)7(16)6(4)15;1-22-12-9(18)8(17)10(19-11(12)13(20)21)4-2-7(16)5(14)3-6(4)15;1-20-12-9(16)8(14)10(17-11(12)13(18)19)6-2-4-7(15)5-3-6/h2-3H,1H3,(H2,21,22)(H,23,24);2-4H,5H2,1H3,(H2,16,17)(H,18,19);2*2-3H,1H3,(H2,18,19)(H,20,21);2-5H,1H3,(H2,16,17)(H,18,19)
• InChIKey: VMHJEWRTTUIFFK-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 445.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1770.38
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid?

The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid (CID 161338046) is 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid.

What is the SMILES notation for 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid?

The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid is COc1c(C(=O)O)nc(-c2cc(F)c(Cl)cc2F)c(F)c1N.COc1c(C(=O)O)nc(-c2ccc(Br)c(F)c2F)c(F)c1N.COc1c(C(=O)O)nc(-c2ccc(C(F)(F)F)c(F)c2F)c(F)c1N.COc1c(C(=O)O)nc(-c2ccc(I)cc2)c(F)c1N.COc1c(C(=O)O)nc(-c2ccc3c(c2)OCO3)c(F)c1N.

What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid?

The InChIKey is VMHJEWRTTUIFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N2O3.C14H11FN2O5.C13H8BrF3N2O3.C13H8ClF3N2O3.C13H10FIN2O3/c1-25-12-9(21)8(17)10(22-11(12)13(23)24)4-2-3-5(14(18,19)20)7(16)6(4)15;1-20-13-10(16)9(15)11(17-12(13)14(18)19)6-2-3-7-8(4-6)22-5-21-7;1-22-12-9(18)8(17)10(19-11(12)13(20)21)4-2-3-5(14)7(16)6(4)15;1-22-12-9(18)8(17)10(19-11(12)13(20)21)4-2-7(16)5(14)3-6(4)15;1-20-12-9(16)8(14)10(17-11(12)13(18)19)6-2-4-7(15)5-3-6/h2-3H,1H3,(H2,21,22)(H,23,24);2-4H,5H2,1H3,(H2,16,17)(H,18,19);2*2-3H,1H3,(H2,18,19)(H,20,21);2-5H,1H3,(H2,16,17)(H,18,19).

What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid?

4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid has a molecular weight of 1770.38 g/mol, XLogP of 14.49, 15 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-bromo-2,3-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylic acid;4-amino-5-fluoro-6-(4-iodophenyl)-3-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 161338046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).