2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid

C131H150F3N21O16 — CID 160718445

About 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid

2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 160718445) has the molecular formula C131H150F3N21O16 and a molecular weight of 2331.77 g/mol. Its IUPAC name is 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid
• PubChem CID: 160718445
• Molecular Formula: C131H150F3N21O16
• Molecular Weight: 2331.77 g/mol
• Exact Mass: 2330.15
• IUPAC Name: 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid
• SMILES: C=C(C)c1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.CCN(CCN(C)C)C(=O)CCCc1cc(C(=O)O)cc(CO)n1.COc1ccc(OCCc2ccccc2)c(CCCc2cc(C(=O)O)cc(C)n2)n1.Cc1cc(C(=O)O)cc(CCCc2nccn2Cc2cccc(C#N)c2)n1.Cc1cc(C(=O)O)cc(CCCc2nnc(C3CCC3)n2Cc2ccc(F)cc2)n1.Cc1cc(C(=O)O)cc(CCCc2nnc(CCN(C)C)n2Cc2ccc(F)cc2)n1
• InChI: InChI=1S/C24H26N2O4.C23H28FN5O2.C23H25FN4O2.C23H24FN3O2.C21H20N4O2.C17H27N3O4/c1-17-15-19(24(27)28)16-20(25-17)9-6-10-21-22(11-12-23(26-21)29-2)30-14-13-18-7-4-3-5-8-18;1-16-13-18(23(30)31)14-20(25-16)5-4-6-21-26-27-22(11-12-28(2)3)29(21)15-17-7-9-19(24)10-8-17;1-15-12-18(23(29)30)13-20(25-15)6-3-7-21-26-27-22(17-4-2-5-17)28(21)14-16-8-10-19(24)11-9-16;1-15(2)21-13-25-22(27(21)14-17-7-9-19(24)10-8-17)6-4-5-20-12-18(23(28)29)11-16(3)26-20;1-15-10-18(21(26)27)12-19(24-15)6-3-7-20-23-8-9-25(20)14-17-5-2-4-16(11-17)13-22;1-4-20(9-8-19(2)3)16(22)7-5-6-14-10-13(17(23)24)11-15(12-21)18-14/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3,(H,27,28);7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,30,31);8-13,17H,2-7,14H2,1H3,(H,29,30);7-13H,1,4-6,14H2,2-3H3,(H,28,29);2,4-5,8-12H,3,6-7,14H2,1H3,(H,26,27);10-11,21H,4-9,12H2,1-3H3,(H,23,24)
• InChIKey: RSTXGEXVMIPGHY-UHFFFAOYSA-N
• XLogP: 20.81
• TPSA: 500.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 53
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2331.77
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid?

The IUPAC name of 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid (CID 160718445) is 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid.

What is the SMILES notation for 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid?

The canonical SMILES for 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid is C=C(C)c1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.CCN(CCN(C)C)C(=O)CCCc1cc(C(=O)O)cc(CO)n1.COc1ccc(OCCc2ccccc2)c(CCCc2cc(C(=O)O)cc(C)n2)n1.Cc1cc(C(=O)O)cc(CCCc2nccn2Cc2cccc(C#N)c2)n1.Cc1cc(C(=O)O)cc(CCCc2nnc(C3CCC3)n2Cc2ccc(F)cc2)n1.Cc1cc(C(=O)O)cc(CCCc2nnc(CCN(C)C)n2Cc2ccc(F)cc2)n1.

What is the InChIKey of 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid?

The InChIKey is RSTXGEXVMIPGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4.C23H28FN5O2.C23H25FN4O2.C23H24FN3O2.C21H20N4O2.C17H27N3O4/c1-17-15-19(24(27)28)16-20(25-17)9-6-10-21-22(11-12-23(26-21)29-2)30-14-13-18-7-4-3-5-8-18;1-16-13-18(23(30)31)14-20(25-16)5-4-6-21-26-27-22(11-12-28(2)3)29(21)15-17-7-9-19(24)10-8-17;1-15-12-18(23(29)30)13-20(25-15)6-3-7-21-26-27-22(17-4-2-5-17)28(21)14-16-8-10-19(24)11-9-16;1-15(2)21-13-25-22(27(21)14-17-7-9-19(24)10-8-17)6-4-5-20-12-18(23(28)29)11-16(3)26-20;1-15-10-18(21(26)27)12-19(24-15)6-3-7-20-23-8-9-25(20)14-17-5-2-4-16(11-17)13-22;1-4-20(9-8-19(2)3)16(22)7-5-6-14-10-13(17(23)24)11-15(12-21)18-14/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3,(H,27,28);7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,30,31);8-13,17H,2-7,14H2,1H3,(H,29,30);7-13H,1,4-6,14H2,2-3H3,(H,28,29);2,4-5,8-12H,3,6-7,14H2,1H3,(H,26,27);10-11,21H,4-9,12H2,1-3H3,(H,23,24).

What are the key properties of 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid?

2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 2331.77 g/mol, XLogP of 20.81, 53 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-cyclobutyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-[2-(dimethylamino)ethyl-ethylamino]-4-oxobutyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 160718445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).