3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid

C131H127FN6O19S — CID 159728750

About 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid

3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid (PubChem CID 159728750) has the molecular formula C131H127FN6O19S and a molecular weight of 2140.54 g/mol. Its IUPAC name is 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid
• PubChem CID: 159728750
• Molecular Formula: C131H127FN6O19S
• Molecular Weight: 2140.54 g/mol
• Exact Mass: 2138.89
• IUPAC Name: 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid
• SMILES: CC#Cc1ccc2c(c1)OCCC2CCc1cnccc1C(=O)O.CCCc1ccc2c(c1)OCCC2CCc1cnccc1C(=O)O.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)s1.Cc1ccc(Oc2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1.O=C(O)c1ccncc1CCC1CCOc2cc(C#CC3CC3)ccc21.O=C(O)c1ccncc1CC[C@@H]1CCOc2cc(-c3ccccc3F)ccc21
• InChI: InChI=1S/C24H23NO4.C23H20FNO3.C22H21NO3S.C22H21NO3.C20H23NO3.C20H19NO3/c1-16-2-6-19(7-3-16)29-20-8-9-21-17(11-13-28-23(21)14-20)4-5-18-15-25-12-10-22(18)24(26)27;24-21-4-2-1-3-18(21)16-7-8-19-15(10-12-28-22(19)13-16)5-6-17-14-25-11-9-20(17)23(26)27;1-14-2-7-21(27-14)16-5-6-18-15(9-11-26-20(18)12-16)3-4-17-13-23-10-8-19(17)22(24)25;24-22(25)20-9-11-23-14-18(20)7-6-17-10-12-26-21-13-16(5-8-19(17)21)4-3-15-1-2-15;2*1-2-3-14-4-7-17-15(9-11-24-19(17)12-14)5-6-16-13-21-10-8-18(16)20(22)23/h2-3,6-10,12,14-15,17H,4-5,11,13H2,1H3,(H,26,27);1-4,7-9,11,13-15H,5-6,10,12H2,(H,26,27);2,5-8,10,12-13,15H,3-4,9,11H2,1H3,(H,24,25);5,8-9,11,13-15,17H,1-2,6-7,10,12H2,(H,24,25);4,7-8,10,12-13,15H,2-3,5-6,9,11H2,1H3,(H,22,23);4,7-8,10,12-13,15H,5-6,9,11H2,1H3,(H,22,23)/t;15-;;;;/m.1..../s1
• InChIKey: NAYVLFWPHGKNSS-LLXLMIIZSA-N
• XLogP: 27.70
• TPSA: 365.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2140.54
LogP ≤ 5	27.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid (CID 159728750) is 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid is CC#Cc1ccc2c(c1)OCCC2CCc1cnccc1C(=O)O.CCCc1ccc2c(c1)OCCC2CCc1cnccc1C(=O)O.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)s1.Cc1ccc(Oc2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1.O=C(O)c1ccncc1CCC1CCOc2cc(C#CC3CC3)ccc21.O=C(O)c1ccncc1CC[C@@H]1CCOc2cc(-c3ccccc3F)ccc21.

What is the InChIKey of 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

The InChIKey is NAYVLFWPHGKNSS-LLXLMIIZSA-N. The full InChI is InChI=1S/C24H23NO4.C23H20FNO3.C22H21NO3S.C22H21NO3.C20H23NO3.C20H19NO3/c1-16-2-6-19(7-3-16)29-20-8-9-21-17(11-13-28-23(21)14-20)4-5-18-15-25-12-10-22(18)24(26)27;24-21-4-2-1-3-18(21)16-7-8-19-15(10-12-28-22(19)13-16)5-6-17-14-25-11-9-20(17)23(26)27;1-14-2-7-21(27-14)16-5-6-18-15(9-11-26-20(18)12-16)3-4-17-13-23-10-8-19(17)22(24)25;24-22(25)20-9-11-23-14-18(20)7-6-17-10-12-26-21-13-16(5-8-19(17)21)4-3-15-1-2-15;2*1-2-3-14-4-7-17-15(9-11-24-19(17)12-14)5-6-16-13-21-10-8-18(16)20(22)23/h2-3,6-10,12,14-15,17H,4-5,11,13H2,1H3,(H,26,27);1-4,7-9,11,13-15H,5-6,10,12H2,(H,26,27);2,5-8,10,12-13,15H,3-4,9,11H2,1H3,(H,24,25);5,8-9,11,13-15,17H,1-2,6-7,10,12H2,(H,24,25);4,7-8,10,12-13,15H,2-3,5-6,9,11H2,1H3,(H,22,23);4,7-8,10,12-13,15H,5-6,9,11H2,1H3,(H,22,23)/t;15-;;;;/m.1..../s1.

What are the key properties of 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?

3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid has a molecular weight of 2140.54 g/mol, XLogP of 27.70, 30 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(2-cyclopropylethynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(4R)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-propyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-prop-1-ynyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159728750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).