4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate

C88H58Cl3F17N14O14 — CID 159055353

IUPAC4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate
SMILESC#Cc1ccc(-c2nc(C(=O)O)c(Cl)c(N)c2F)cc1.C#Cc1ccc(-c2nc(C(=O)OC)c(C=C)c(N)c2F)cc1.C#Cc1ccc(-c2nc(N)c(OC)c(C(=O)OC)n2)c(F)c1.C=Cc1c(C(=O)O)nc(-c2ccc(C(F)(F)F)c(F)c2F)c(F)c1N.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)c(Cl)c(N)c1Cl.COc1c(N)nc(-c2ccc(C(F)(F)F)c(F)c2)nc1C(=O)O
InChIInChI=1S/C17H13FN2O2.C15H8F6N2O2.C15H12FN3O3.C14H8Cl2F4N2O2.C14H8ClFN2O2.C13H9F4N3O3/c1-4-10-6-8-11(9-7-10)15-13(18)14(19)12(5-2)16(20-15)17(21)22-3;1-2-5-11(22)10(18)12(23-13(5)14(24)25)6-3-4-7(15(19,20)21)9(17)8(6)16;1-4-8-5-6-9(10(16)7-8)14-18-11(15(20)22-3)12(21-2)13(17)19-14;1-24-13(23)12-9(16)10(21)8(15)11(22-12)5-2-3-6(7(17)4-5)14(18,19)20;1-2-7-3-5-8(6-4-7)12-10(16)11(17)9(15)13(18-12)14(19)20;1-23-9-8(12(21)22)19-11(20-10(9)18)5-2-3-6(7(14)4-5)13(15,16)17/h1,5-9H,2H2,3H3,(H2,19,20);2-4H,1H2,(H2,22,23)(H,24,25);1,5-7H,2-3H3,(H2,17,18,19);2-4H,1H3,(H2,21,22);1,3-6H,(H2,17,18)(H,19,20);2-4H,1H3,(H,21,22)(H2,18,19,20)
InChIKeyJXUATAUSBOJFJW-UHFFFAOYSA-N
MW1964.84 g/mol
LogP18.61
Rot. Bonds16

About 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate

4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate (PubChem CID 159055353) has the molecular formula C88H58Cl3F17N14O14 and a molecular weight of 1964.84 g/mol. Its IUPAC name is 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Name4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate
PubChem CID159055353
Molecular FormulaC88H58Cl3F17N14O14
Molecular Weight1964.84 g/mol
Exact Mass1962.31
IUPAC Name4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate
SMILESC#Cc1ccc(-c2nc(C(=O)O)c(Cl)c(N)c2F)cc1.C#Cc1ccc(-c2nc(C(=O)OC)c(C=C)c(N)c2F)cc1.C#Cc1ccc(-c2nc(N)c(OC)c(C(=O)OC)n2)c(F)c1.C=Cc1c(C(=O)O)nc(-c2ccc(C(F)(F)F)c(F)c2F)c(F)c1N.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)c(Cl)c(N)c1Cl.COc1c(N)nc(-c2ccc(C(F)(F)F)c(F)c2)nc1C(=O)O
InChIInChI=1S/C17H13FN2O2.C15H8F6N2O2.C15H12FN3O3.C14H8Cl2F4N2O2.C14H8ClFN2O2.C13H9F4N3O3/c1-4-10-6-8-11(9-7-10)15-13(18)14(19)12(5-2)16(20-15)17(21)22-3;1-2-5-11(22)10(18)12(23-13(5)14(24)25)6-3-4-7(15(19,20)21)9(17)8(6)16;1-4-8-5-6-9(10(16)7-8)14-18-11(15(20)22-3)12(21-2)13(17)19-14;1-24-13(23)12-9(16)10(21)8(15)11(22-12)5-2-3-6(7(17)4-5)14(18,19)20;1-2-7-3-5-8(6-4-7)12-10(16)11(17)9(15)13(18-12)14(19)20;1-23-9-8(12(21)22)19-11(20-10(9)18)5-2-3-6(7(14)4-5)13(15,16)17/h1,5-9H,2H2,3H3,(H2,19,20);2-4H,1H2,(H2,22,23)(H,24,25);1,5-7H,2-3H3,(H2,17,18,19);2-4H,1H3,(H2,21,22);1,3-6H,(H2,17,18)(H,19,20);2-4H,1H3,(H,21,22)(H2,18,19,20)
InChIKeyJXUATAUSBOJFJW-UHFFFAOYSA-N
XLogP18.61
TPSA468.50 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001964.84
LogP ≤ 518.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate?
The IUPAC name of 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate (CID 159055353) is 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate.
What is the SMILES notation for 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate?
The canonical SMILES for 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate is C#Cc1ccc(-c2nc(C(=O)O)c(Cl)c(N)c2F)cc1.C#Cc1ccc(-c2nc(C(=O)OC)c(C=C)c(N)c2F)cc1.C#Cc1ccc(-c2nc(N)c(OC)c(C(=O)OC)n2)c(F)c1.C=Cc1c(C(=O)O)nc(-c2ccc(C(F)(F)F)c(F)c2F)c(F)c1N.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)c(Cl)c(N)c1Cl.COc1c(N)nc(-c2ccc(C(F)(F)F)c(F)c2)nc1C(=O)O.
What is the InChIKey of 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate?
The InChIKey is JXUATAUSBOJFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2.C15H8F6N2O2.C15H12FN3O3.C14H8Cl2F4N2O2.C14H8ClFN2O2.C13H9F4N3O3/c1-4-10-6-8-11(9-7-10)15-13(18)14(19)12(5-2)16(20-15)17(21)22-3;1-2-5-11(22)10(18)12(23-13(5)14(24)25)6-3-4-7(15(19,20)21)9(17)8(6)16;1-4-8-5-6-9(10(16)7-8)14-18-11(15(20)22-3)12(21-2)13(17)19-14;1-24-13(23)12-9(16)10(21)8(15)11(22-12)5-2-3-6(7(17)4-5)14(18,19)20;1-2-7-3-5-8(6-4-7)12-10(16)11(17)9(15)13(18-12)14(19)20;1-23-9-8(12(21)22)19-11(20-10(9)18)5-2-3-6(7(14)4-5)13(15,16)17/h1,5-9H,2H2,3H3,(H2,19,20);2-4H,1H2,(H2,22,23)(H,24,25);1,5-7H,2-3H3,(H2,17,18,19);2-4H,1H3,(H2,21,22);1,3-6H,(H2,17,18)(H,19,20);2-4H,1H3,(H,21,22)(H2,18,19,20).
What are the key properties of 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate?
4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate has a molecular weight of 1964.84 g/mol, XLogP of 18.61, 16 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-3-ethenyl-5-fluoropyridine-2-carboxylic acid;6-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid;methyl 4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-6-(4-ethynylphenyl)-5-fluoropyridine-2-carboxylate;methyl 6-amino-2-(4-ethynyl-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylate is sourced from PubChem (CID 159055353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).