4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate

C81H56BrCl3F13IN16O16 — CID 159821226

IUPAC4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
SMILESC#Cc1ccc(-c2nc(C(=O)OC)c(Cl)c(N)c2F)c(F)c1F.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)nc(N)c1OC.COC(=O)c1nc(-c2ccc(I)c(F)c2F)nc(N)c1OC.COC(=O)c1nc(-c2ccc(OC(F)F)cc2)cc(N)c1Cl.COc1c(N)nc(-c2ccc(C#N)cc2)nc1C(=O)O.Nc1c(F)c(-c2ccc(Br)c(F)c2)nc(C(=O)O)c1Cl
InChIInChI=1S/C15H8ClF3N2O2.C14H11ClF2N2O3.C14H11F4N3O3.C13H10F2IN3O3.C13H10N4O3.C12H6BrClF2N2O2/c1-3-6-4-5-7(10(18)9(6)17)13-11(19)12(20)8(16)14(21-13)15(22)23-2;1-21-13(20)12-11(15)9(18)6-10(19-12)7-2-4-8(5-3-7)22-14(16)17;1-23-10-9(13(22)24-2)20-12(21-11(10)19)6-3-4-7(8(15)5-6)14(16,17)18;1-21-10-9(13(20)22-2)18-12(19-11(10)17)5-3-4-6(16)8(15)7(5)14;1-20-10-9(13(18)19)16-12(17-11(10)15)8-4-2-7(6-14)3-5-8;13-5-2-1-4(3-6(5)15)10-8(16)9(17)7(14)11(18-10)12(19)20/h1,4-5H,2H3,(H2,20,21);2-6,14H,1H3,(H2,18,19);3-5H,1-2H3,(H2,19,20,21);3-4H,1-2H3,(H2,17,18,19);2-5H,1H3,(H,18,19)(H2,15,16,17);1-3H,(H2,17,18)(H,19,20)
InChIKeyNMGLKZIRHMQFAR-UHFFFAOYSA-N
MW2069.58 g/mol
LogP16.65
Rot. Bonds17

About 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate

4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate (PubChem CID 159821226) has the molecular formula C81H56BrCl3F13IN16O16 and a molecular weight of 2069.58 g/mol. Its IUPAC name is 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Name4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
PubChem CID159821226
Molecular FormulaC81H56BrCl3F13IN16O16
Molecular Weight2069.58 g/mol
Exact Mass2066.11
IUPAC Name4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
SMILESC#Cc1ccc(-c2nc(C(=O)OC)c(Cl)c(N)c2F)c(F)c1F.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)nc(N)c1OC.COC(=O)c1nc(-c2ccc(I)c(F)c2F)nc(N)c1OC.COC(=O)c1nc(-c2ccc(OC(F)F)cc2)cc(N)c1Cl.COc1c(N)nc(-c2ccc(C#N)cc2)nc1C(=O)O.Nc1c(F)c(-c2ccc(Br)c(F)c2)nc(C(=O)O)c1Cl
InChIInChI=1S/C15H8ClF3N2O2.C14H11ClF2N2O3.C14H11F4N3O3.C13H10F2IN3O3.C13H10N4O3.C12H6BrClF2N2O2/c1-3-6-4-5-7(10(18)9(6)17)13-11(19)12(20)8(16)14(21-13)15(22)23-2;1-21-13(20)12-11(15)9(18)6-10(19-12)7-2-4-8(5-3-7)22-14(16)17;1-23-10-9(13(22)24-2)20-12(21-11(10)19)6-3-4-7(8(15)5-6)14(16,17)18;1-21-10-9(13(20)22-2)18-12(19-11(10)17)5-3-4-6(16)8(15)7(5)14;1-20-10-9(13(18)19)16-12(17-11(10)15)8-4-2-7(6-14)3-5-8;13-5-2-1-4(3-6(5)15)10-8(16)9(17)7(14)11(18-10)12(19)20/h1,4-5H,2H3,(H2,20,21);2-6,14H,1H3,(H2,18,19);3-5H,1-2H3,(H2,19,20,21);3-4H,1-2H3,(H2,17,18,19);2-5H,1H3,(H,18,19)(H2,15,16,17);1-3H,(H2,17,18)(H,19,20)
InChIKeyNMGLKZIRHMQFAR-UHFFFAOYSA-N
XLogP16.65
TPSA512.64 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002069.58
LogP ≤ 516.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?
The IUPAC name of 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate (CID 159821226) is 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate.
What is the SMILES notation for 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?
The canonical SMILES for 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate is C#Cc1ccc(-c2nc(C(=O)OC)c(Cl)c(N)c2F)c(F)c1F.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)nc(N)c1OC.COC(=O)c1nc(-c2ccc(I)c(F)c2F)nc(N)c1OC.COC(=O)c1nc(-c2ccc(OC(F)F)cc2)cc(N)c1Cl.COc1c(N)nc(-c2ccc(C#N)cc2)nc1C(=O)O.Nc1c(F)c(-c2ccc(Br)c(F)c2)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?
The InChIKey is NMGLKZIRHMQFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O2.C14H11ClF2N2O3.C14H11F4N3O3.C13H10F2IN3O3.C13H10N4O3.C12H6BrClF2N2O2/c1-3-6-4-5-7(10(18)9(6)17)13-11(19)12(20)8(16)14(21-13)15(22)23-2;1-21-13(20)12-11(15)9(18)6-10(19-12)7-2-4-8(5-3-7)22-14(16)17;1-23-10-9(13(22)24-2)20-12(21-11(10)19)6-3-4-7(8(15)5-6)14(16,17)18;1-21-10-9(13(20)22-2)18-12(19-11(10)17)5-3-4-6(16)8(15)7(5)14;1-20-10-9(13(18)19)16-12(17-11(10)15)8-4-2-7(6-14)3-5-8;13-5-2-1-4(3-6(5)15)10-8(16)9(17)7(14)11(18-10)12(19)20/h1,4-5H,2H3,(H2,20,21);2-6,14H,1H3,(H2,18,19);3-5H,1-2H3,(H2,19,20,21);3-4H,1-2H3,(H2,17,18,19);2-5H,1H3,(H,18,19)(H2,15,16,17);1-3H,(H2,17,18)(H,19,20).
What are the key properties of 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?
4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate has a molecular weight of 2069.58 g/mol, XLogP of 16.65, 17 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-bromo-3-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;6-amino-2-(4-cyanophenyl)-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-ethynyl-2,3-difluorophenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylate;methyl 6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate is sourced from PubChem (CID 159821226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).