3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid

C135H123F3N10O23S3 — CID 159588249

About 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid

3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid (PubChem CID 159588249) has the molecular formula C135H123F3N10O23S3 and a molecular weight of 2406.71 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid
• PubChem CID: 159588249
• Molecular Formula: C135H123F3N10O23S3
• Molecular Weight: 2406.71 g/mol
• Exact Mass: 2404.79
• IUPAC Name: 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid
• SMILES: C#Cc1ccc(CCc2cnccc2C(=O)O)cc1.CC(F)(F)c1ccc(CCc2cnccc2C(=O)O)s1.CN(C)c1ccc(CCc2cnccc2C(=O)O)cc1.Cc1ccc(CCc2cnccc2C(=O)O)s1.O=C(O)c1ccncc1CCC1COc2ccccc2O1.O=C(O)c1ccncc1CCC1Cc2ccccc2O1.O=C(O)c1ccncc1CCc1ccc(F)s1.O=C(O)c1ccncc1CCc1ccc2ccoc2c1.O=C(O)c1ccncc1CCc1ccc2occc2c1
• InChI: InChI=1S/C16H18N2O2.C16H15NO4.2C16H13NO3.C16H15NO3.C16H13NO2.C14H13F2NO2S.C13H13NO2S.C12H10FNO2S/c1-18(2)14-7-4-12(5-8-14)3-6-13-11-17-10-9-15(13)16(19)20;18-16(19)13-7-8-17-9-11(13)5-6-12-10-20-14-3-1-2-4-15(14)21-12;18-16(19)14-5-7-17-10-13(14)3-1-11-2-4-15-12(9-11)6-8-20-15;18-16(19)14-5-7-17-10-13(14)4-2-11-1-3-12-6-8-20-15(12)9-11;18-16(19)14-7-8-17-10-12(14)5-6-13-9-11-3-1-2-4-15(11)20-13;1-2-12-3-5-13(6-4-12)7-8-14-11-17-10-9-15(14)16(18)19;1-14(15,16)12-5-4-10(20-12)3-2-9-8-17-7-6-11(9)13(18)19;1-9-2-4-11(17-9)5-3-10-8-14-7-6-12(10)13(15)16;13-11-4-3-9(17-11)2-1-8-7-14-6-5-10(8)12(15)16/h4-5,7-11H,3,6H2,1-2H3,(H,19,20);1-4,7-9,12H,5-6,10H2,(H,18,19);2,4-10H,1,3H2,(H,18,19);1,3,5-10H,2,4H2,(H,18,19);1-4,7-8,10,13H,5-6,9H2,(H,18,19);1,3-6,9-11H,7-8H2,(H,18,19);4-8H,2-3H2,1H3,(H,18,19);2,4,6-8H,3,5H2,1H3,(H,15,16);3-7H,1-2H2,(H,15,16)
• InChIKey: MJXCLCVEMLTMFM-UHFFFAOYSA-N
• XLogP: 26.51
• TPSA: 508.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2406.71
LogP ≤ 5	26.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid (CID 159588249) is 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid is C#Cc1ccc(CCc2cnccc2C(=O)O)cc1.CC(F)(F)c1ccc(CCc2cnccc2C(=O)O)s1.CN(C)c1ccc(CCc2cnccc2C(=O)O)cc1.Cc1ccc(CCc2cnccc2C(=O)O)s1.O=C(O)c1ccncc1CCC1COc2ccccc2O1.O=C(O)c1ccncc1CCC1Cc2ccccc2O1.O=C(O)c1ccncc1CCc1ccc(F)s1.O=C(O)c1ccncc1CCc1ccc2ccoc2c1.O=C(O)c1ccncc1CCc1ccc2occc2c1.

What is the InChIKey of 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid?

The InChIKey is MJXCLCVEMLTMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C16H15NO4.2C16H13NO3.C16H15NO3.C16H13NO2.C14H13F2NO2S.C13H13NO2S.C12H10FNO2S/c1-18(2)14-7-4-12(5-8-14)3-6-13-11-17-10-9-15(13)16(19)20;18-16(19)13-7-8-17-9-11(13)5-6-12-10-20-14-3-1-2-4-15(14)21-12;18-16(19)14-5-7-17-10-13(14)3-1-11-2-4-15-12(9-11)6-8-20-15;18-16(19)14-5-7-17-10-13(14)4-2-11-1-3-12-6-8-20-15(12)9-11;18-16(19)14-7-8-17-10-12(14)5-6-13-9-11-3-1-2-4-15(11)20-13;1-2-12-3-5-13(6-4-12)7-8-14-11-17-10-9-15(14)16(18)19;1-14(15,16)12-5-4-10(20-12)3-2-9-8-17-7-6-11(9)13(18)19;1-9-2-4-11(17-9)5-3-10-8-14-7-6-12(10)13(15)16;13-11-4-3-9(17-11)2-1-8-7-14-6-5-10(8)12(15)16/h4-5,7-11H,3,6H2,1-2H3,(H,19,20);1-4,7-9,12H,5-6,10H2,(H,18,19);2,4-10H,1,3H2,(H,18,19);1,3,5-10H,2,4H2,(H,18,19);1-4,7-8,10,13H,5-6,9H2,(H,18,19);1,3-6,9-11H,7-8H2,(H,18,19);4-8H,2-3H2,1H3,(H,18,19);2,4,6-8H,3,5H2,1H3,(H,15,16);3-7H,1-2H2,(H,15,16).

What are the key properties of 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid?

3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid has a molecular weight of 2406.71 g/mol, XLogP of 26.51, 38 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-fluorothiophen-2-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159588249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).