2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid

C146H144F2N16O20S9 — CID 158869043

About 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid

2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid (PubChem CID 158869043) has the molecular formula C146H144F2N16O20S9 and a molecular weight of 2769.45 g/mol. Its IUPAC name is 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
• PubChem CID: 158869043
• Molecular Formula: C146H144F2N16O20S9
• Molecular Weight: 2769.45 g/mol
• Exact Mass: 2766.82
• IUPAC Name: 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
• SMILES: CC(=O)C(C)(C)Sc1ccncc1-c1ccc(C)cc1.CC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CC#N)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccncc1)C(=O)O.CN(C)c1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.COc1cc(-c2cnccc2SC(C)(C)C(=O)O)ccc1C#N.Cc1cc(C#N)ccc1-c1cnccc1SC(C)(C)C(=O)O
• InChI: InChI=1S/C17H16N2O3S.C17H20N2O2S.2C17H16N2O2S.C17H19NOS.C16H15FN2O3S.C16H13FN2O2S.C15H15NO3S.C14H14N2O2S/c1-17(2,16(20)21)23-15-6-7-19-10-13(15)11-4-5-12(9-18)14(8-11)22-3;1-17(2,16(20)21)22-15-9-10-18-11-14(15)12-5-7-13(8-6-12)19(3)4;1-11-8-12(9-18)4-5-13(11)14-10-19-7-6-15(14)22-17(2,3)16(20)21;1-17(2,16(20)21)22-15-8-10-19-11-14(15)13-5-3-12(4-6-13)7-9-18;1-12-5-7-14(8-6-12)15-11-18-10-9-16(15)20-17(3,4)13(2)19;1-16(2,15(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17;1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10;1-15(2,14(18)19)20-13-7-8-16-9-12(13)10-3-5-11(17)6-4-10;1-14(2,13(17)18)19-12-5-8-16-9-11(12)10-3-6-15-7-4-10/h4-8,10H,1-3H3,(H,20,21);5-11H,1-4H3,(H,20,21);4-8,10H,1-3H3,(H,20,21);3-6,8,10-11H,7H2,1-2H3,(H,20,21);5-11H,1-4H3;3-8H,1-2H3,(H2,18,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);3-9,17H,1-2H3,(H,18,19);3-9H,1-2H3,(H,17,18)
• InChIKey: JBPOPWWGECMVRU-UHFFFAOYSA-N
• XLogP: 32.69
• TPSA: 615.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2769.45
LogP ≤ 5	32.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?

The IUPAC name of 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid (CID 158869043) is 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid.

What is the SMILES notation for 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?

The canonical SMILES for 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid is CC(=O)C(C)(C)Sc1ccncc1-c1ccc(C)cc1.CC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CC#N)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccncc1)C(=O)O.CN(C)c1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.COc1cc(-c2cnccc2SC(C)(C)C(=O)O)ccc1C#N.Cc1cc(C#N)ccc1-c1cnccc1SC(C)(C)C(=O)O.

What is the InChIKey of 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?

The InChIKey is JBPOPWWGECMVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S.C17H20N2O2S.2C17H16N2O2S.C17H19NOS.C16H15FN2O3S.C16H13FN2O2S.C15H15NO3S.C14H14N2O2S/c1-17(2,16(20)21)23-15-6-7-19-10-13(15)11-4-5-12(9-18)14(8-11)22-3;1-17(2,16(20)21)22-15-9-10-18-11-14(15)12-5-7-13(8-6-12)19(3)4;1-11-8-12(9-18)4-5-13(11)14-10-19-7-6-15(14)22-17(2,3)16(20)21;1-17(2,16(20)21)22-15-8-10-19-11-14(15)13-5-3-12(4-6-13)7-9-18;1-12-5-7-14(8-6-12)15-11-18-10-9-16(15)20-17(3,4)13(2)19;1-16(2,15(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17;1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10;1-15(2,14(18)19)20-13-7-8-16-9-12(13)10-3-5-11(17)6-4-10;1-14(2,13(17)18)19-12-5-8-16-9-11(12)10-3-6-15-7-4-10/h4-8,10H,1-3H3,(H,20,21);5-11H,1-4H3,(H,20,21);4-8,10H,1-3H3,(H,20,21);3-6,8,10-11H,7H2,1-2H3,(H,20,21);5-11H,1-4H3;3-8H,1-2H3,(H2,18,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);3-9,17H,1-2H3,(H,18,19);3-9H,1-2H3,(H,17,18).

What are the key properties of 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?

2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 2769.45 g/mol, XLogP of 32.69, 40 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;3-methyl-3-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]butan-2-one;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 158869043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).