3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)

C139H131F4N11O21S3 — CID 161253441

About 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) (PubChem CID 161253441) has the molecular formula C139H131F4N11O21S3 and a molecular weight of 2463.83 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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)
• PubChem CID: 161253441
• Molecular Formula: C139H131F4N11O21S3
• Molecular Weight: 2463.83 g/mol
• Exact Mass: 2461.86
• IUPAC Name: 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)
• SMILES: C.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.Cc1ccc(CCc2cnccc2C(=O)O)s1.O=C(O)c1ccncc1CCC1COc2ccccc2O1.O=C(O)c1ccncc1CCc1ccc2ccoc2c1.O=C(O)c1ccncc1CCc1ccc2occc2c1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(C)(F)F)cc1
• InChI: InChI=1S/C18H16F2N2O.C16H18N2O2.C16H15NO4.2C16H13NO3.C16H13NO2.C14H13F2NO2S.2C13H13NO2S.CH4/c1-18(19,20)15-7-4-13(5-8-15)3-6-14-11-22-10-9-16(14)17(23)12-21-2;1-18(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;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;2*1-9-2-4-11(17-9)5-3-10-8-14-7-6-12(10)13(15)16;/h4-5,7-11H,3,6,12H2,1H3;4-5,7-11H,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);1,3-6,9-11H,7-8H2,(H,18,19);4-8H,2-3H2,1H3,(H,18,19);2*2,4,6-8H,3,5H2,1H3,(H,15,16);1H4
• InChIKey: VBOSCYJHDODULN-UHFFFAOYSA-N
• XLogP: 28.68
• TPSA: 483.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2463.83
LogP ≤ 5	28.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) (CID 161253441) is 3-[2-(1-benzofuran-5-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(1-benzofuran-6-yl)ethyl]pyridine-4-carboxylic acid;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) is C.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.Cc1ccc(CCc2cnccc2C(=O)O)s1.O=C(O)c1ccncc1CCC1COc2ccccc2O1.O=C(O)c1ccncc1CCc1ccc2ccoc2c1.O=C(O)c1ccncc1CCc1ccc2occc2c1.[C-]#[N+]CC(=O)c1ccncc1CCc1ccc(C(C)(F)F)cc1.

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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)?

The InChIKey is VBOSCYJHDODULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O.C16H18N2O2.C16H15NO4.2C16H13NO3.C16H13NO2.C14H13F2NO2S.2C13H13NO2S.CH4/c1-18(19,20)15-7-4-13(5-8-15)3-6-14-11-22-10-9-16(14)17(23)12-21-2;1-18(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;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;2*1-9-2-4-11(17-9)5-3-10-8-14-7-6-12(10)13(15)16;/h4-5,7-11H,3,6,12H2,1H3;4-5,7-11H,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);1,3-6,9-11H,7-8H2,(H,18,19);4-8H,2-3H2,1H3,(H,18,19);2*2,4,6-8H,3,5H2,1H3,(H,15,16);1H4.

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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) has a molecular weight of 2463.83 g/mol, XLogP of 28.68, 40 rotatable bonds, 8 hydrogen bond donors, and 26 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;1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;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-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;methane;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) is sourced from PubChem (CID 161253441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).