2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid

C115H124F4N18O12S — CID 157139126

About 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid

2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid (PubChem CID 157139126) has the molecular formula C115H124F4N18O12S and a molecular weight of 2058.43 g/mol. Its IUPAC name is 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid
• PubChem CID: 157139126
• Molecular Formula: C115H124F4N18O12S
• Molecular Weight: 2058.43 g/mol
• Exact Mass: 2056.93
• IUPAC Name: 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid
• SMILES: C/C=C/c1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.CCc1cnc(CCCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1.CSc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.Cc1cc(C(=O)O)cc(CCCc2nnc(CN(C)C)n2Cc2ccc(F)cc2)n1.O=C(O)c1cc(CO)nc(CCCc2nnc(-c3ccccc3)n2CCCc2ccccc2)c1
• InChI: InChI=1S/C27H28N4O3.C23H24FN3O2.C22H26FN5O2.C22H24FN3O3.C21H22FN3O2S/c32-19-24-18-22(27(33)34)17-23(28-24)14-7-15-25-29-30-26(21-12-5-2-6-13-21)31(25)16-8-11-20-9-3-1-4-10-20;1-3-5-21-14-25-22(27(21)15-17-8-10-19(24)11-9-17)7-4-6-20-13-18(23(28)29)12-16(2)26-20;1-15-11-17(22(29)30)12-19(24-15)5-4-6-20-25-26-21(14-27(2)3)28(20)13-16-7-9-18(23)10-8-16;1-2-20-12-24-21(26(20)13-15-6-8-17(23)9-7-15)5-3-4-18-10-16(22(28)29)11-19(14-27)25-18;1-14-10-16(21(26)27)11-18(24-14)4-3-5-19-23-12-20(28-2)25(19)13-15-6-8-17(22)9-7-15/h1-6,9-10,12-13,17-18,32H,7-8,11,14-16,19H2,(H,33,34);3,5,8-14H,4,6-7,15H2,1-2H3,(H,28,29);7-12H,4-6,13-14H2,1-3H3,(H,29,30);6-12,27H,2-5,13-14H2,1H3,(H,28,29);6-12H,3-5,13H2,1-2H3,(H,26,27)/b;5-3+
• InChIKey: AJZDXCDSOCJIDW-ARUZQLKDSA-N
• XLogP: 19.89
• TPSA: 409.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 45
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.43
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid (CID 157139126) is 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid is C/C=C/c1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.CCc1cnc(CCCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1.CSc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.Cc1cc(C(=O)O)cc(CCCc2nnc(CN(C)C)n2Cc2ccc(F)cc2)n1.O=C(O)c1cc(CO)nc(CCCc2nnc(-c3ccccc3)n2CCCc2ccccc2)c1.

What is the InChIKey of 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?

The InChIKey is AJZDXCDSOCJIDW-ARUZQLKDSA-N. The full InChI is InChI=1S/C27H28N4O3.C23H24FN3O2.C22H26FN5O2.C22H24FN3O3.C21H22FN3O2S/c32-19-24-18-22(27(33)34)17-23(28-24)14-7-15-25-29-30-26(21-12-5-2-6-13-21)31(25)16-8-11-20-9-3-1-4-10-20;1-3-5-21-14-25-22(27(21)15-17-8-10-19(24)11-9-17)7-4-6-20-13-18(23(28)29)12-16(2)26-20;1-15-11-17(22(29)30)12-19(24-15)5-4-6-20-25-26-21(14-27(2)3)28(20)13-16-7-9-18(23)10-8-16;1-2-20-12-24-21(26(20)13-15-6-8-17(23)9-7-15)5-3-4-18-10-16(22(28)29)11-19(14-27)25-18;1-14-10-16(21(26)27)11-18(24-14)4-3-5-19-23-12-20(28-2)25(19)13-15-6-8-17(22)9-7-15/h1-6,9-10,12-13,17-18,32H,7-8,11,14-16,19H2,(H,33,34);3,5,8-14H,4,6-7,15H2,1-2H3,(H,28,29);7-12H,4-6,13-14H2,1-3H3,(H,29,30);6-12,27H,2-5,13-14H2,1H3,(H,28,29);6-12H,3-5,13H2,1-2H3,(H,26,27)/b;5-3+;;;.

What are the key properties of 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?

2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid has a molecular weight of 2058.43 g/mol, XLogP of 19.89, 45 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-[(E)-prop-1-enyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[5-phenyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157139126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).