2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid

C111H123FN14O16S — CID 158418650

About 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid

2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 158418650) has the molecular formula C111H123FN14O16S and a molecular weight of 1960.35 g/mol. Its IUPAC name is 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid
• PubChem CID: 158418650
• Molecular Formula: C111H123FN14O16S
• Molecular Weight: 1960.35 g/mol
• Exact Mass: 1958.89
• IUPAC Name: 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid
• SMILES: CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1cccs1.CCc1nnc(CCCc2cc(C(=O)O)cc(CO)n2)n1CCCc1ccccc1.COc1ccc(OCc2ccccc2)c(CCCc2cc(C(=O)O)cc(C)n2)n1.COc1ccc(OCc2ccccc2)c(CCCc2cc(C(=O)O)cc(CO)n2)n1
• InChI: InChI=1S/C23H28N4O3.C23H24N2O5.C23H24N2O4.C22H24FN3O2.C20H23N3O2S/c1-2-21-25-26-22(27(21)13-7-10-17-8-4-3-5-9-17)12-6-11-19-14-18(23(29)30)15-20(16-28)24-19;1-29-22-11-10-21(30-15-16-6-3-2-4-7-16)20(25-22)9-5-8-18-12-17(23(27)28)13-19(14-26)24-18;1-16-13-18(23(26)27)14-19(24-16)9-6-10-20-21(11-12-22(25-20)28-2)29-15-17-7-4-3-5-8-17;1-3-20-13-24-21(26(20)14-16-7-9-18(23)10-8-16)6-4-5-19-12-17(22(27)28)11-15(2)25-19;1-3-17-12-21-19(23(17)13-18-7-5-9-26-18)8-4-6-16-11-15(20(24)25)10-14(2)22-16/h3-5,8-9,14-15,28H,2,6-7,10-13,16H2,1H3,(H,29,30);2-4,6-7,10-13,26H,5,8-9,14-15H2,1H3,(H,27,28);3-5,7-8,11-14H,6,9-10,15H2,1-2H3,(H,26,27);7-13H,3-6,14H2,1-2H3,(H,27,28);5,7,9-12H,3-4,6,8,13H2,1-2H3,(H,24,25)
• InChIKey: HAFHPBXDAJIOIL-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 420.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 46
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1960.35
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid?

The IUPAC name of 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid (CID 158418650) is 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid.

What is the SMILES notation for 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid?

The canonical SMILES for 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid is CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1cccs1.CCc1nnc(CCCc2cc(C(=O)O)cc(CO)n2)n1CCCc1ccccc1.COc1ccc(OCc2ccccc2)c(CCCc2cc(C(=O)O)cc(C)n2)n1.COc1ccc(OCc2ccccc2)c(CCCc2cc(C(=O)O)cc(CO)n2)n1.

What is the InChIKey of 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid?

The InChIKey is HAFHPBXDAJIOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.C23H24N2O5.C23H24N2O4.C22H24FN3O2.C20H23N3O2S/c1-2-21-25-26-22(27(21)13-7-10-17-8-4-3-5-9-17)12-6-11-19-14-18(23(29)30)15-20(16-28)24-19;1-29-22-11-10-21(30-15-16-6-3-2-4-7-16)20(25-22)9-5-8-18-12-17(23(27)28)13-19(14-26)24-18;1-16-13-18(23(26)27)14-19(24-16)9-6-10-20-21(11-12-22(25-20)28-2)29-15-17-7-4-3-5-8-17;1-3-20-13-24-21(26(20)14-16-7-9-18(23)10-8-16)6-4-5-19-12-17(22(27)28)11-15(2)25-19;1-3-17-12-21-19(23(17)13-18-7-5-9-26-18)8-4-6-16-11-15(20(24)25)10-14(2)22-16/h3-5,8-9,14-15,28H,2,6-7,10-13,16H2,1H3,(H,29,30);2-4,6-7,10-13,26H,5,8-9,14-15H2,1H3,(H,27,28);3-5,7-8,11-14H,6,9-10,15H2,1-2H3,(H,26,27);7-13H,3-6,14H2,1-2H3,(H,27,28);5,7,9-12H,3-4,6,8,13H2,1-2H3,(H,24,25).

What are the key properties of 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid?

2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 1960.35 g/mol, XLogP of 19.25, 46 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]pyridine-4-carboxylic acid;2-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 158418650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).