2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C132H112ClF9N12O18S8 — CID 158126498

About 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 158126498) has the molecular formula C132H112ClF9N12O18S8 and a molecular weight of 2617.38 g/mol. Its IUPAC name is 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 158126498
• Molecular Formula: C132H112ClF9N12O18S8
• Molecular Weight: 2617.38 g/mol
• Exact Mass: 2614.55
• IUPAC Name: 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
• SMILES: CC(C)(Sc1ccncc1-c1ccc(C#N)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(=O)O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(F)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(F)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(N)cc1)C(=O)O.Cc1cc(C#N)ccc1-c1cnccc1SC(C)(C)C(=O)O.N#Cc1ccc(-c2cnccc2SC(F)(F)C(=O)O)c2ccccc12
• InChI: InChI=1S/C19H16FNO2S.C18H10F2N2O2S.C17H16N2O2S.C16H13ClF3NO2S.C16H13FN2O2S.C16H15NO4S.C15H13F2NO2S.C15H16N2O2S/c1-19(2,18(22)23)24-17-9-10-21-11-15(17)13-7-8-16(20)14-6-4-3-5-12(13)14;19-18(20,17(23)24)25-16-7-8-22-10-15(16)14-6-5-11(9-21)12-3-1-2-4-13(12)14;1-11-8-12(9-18)4-5-13(11)14-10-19-7-6-15(14)22-17(2,3)16(20)21;1-15(2,14(22)23)24-13-5-6-21-8-10(13)9-3-4-12(17)11(7-9)16(18,19)20;1-16(2,15(20)21)22-14-5-6-19-9-12(14)11-4-3-10(8-18)7-13(11)17;1-16(2,15(20)21)22-13-7-8-17-9-12(13)10-3-5-11(6-4-10)14(18)19;1-15(2,14(19)20)21-13-5-6-18-8-10(13)9-3-4-11(16)12(17)7-9;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10/h3-11H,1-2H3,(H,22,23);1-8,10H,(H,23,24);4-8,10H,1-3H3,(H,20,21);3-8H,1-2H3,(H,22,23);3-7,9H,1-2H3,(H,20,21);3-9H,1-2H3,(H,18,19)(H,20,21);3-8H,1-2H3,(H,19,20);3-9H,16H2,1-2H3,(H,18,19)
• InChIKey: FSFXDHMLYGRWII-UHFFFAOYSA-N
• XLogP: 33.18
• TPSA: 536.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2617.38
LogP ≤ 5	33.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 158126498) is 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(C#N)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(=O)O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(F)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(F)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(N)cc1)C(=O)O.Cc1cc(C#N)ccc1-c1cnccc1SC(C)(C)C(=O)O.N#Cc1ccc(-c2cnccc2SC(F)(F)C(=O)O)c2ccccc12.

What is the InChIKey of 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is FSFXDHMLYGRWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2S.C18H10F2N2O2S.C17H16N2O2S.C16H13ClF3NO2S.C16H13FN2O2S.C16H15NO4S.C15H13F2NO2S.C15H16N2O2S/c1-19(2,18(22)23)24-17-9-10-21-11-15(17)13-7-8-16(20)14-6-4-3-5-12(13)14;19-18(20,17(23)24)25-16-7-8-22-10-15(16)14-6-5-11(9-21)12-3-1-2-4-13(12)14;1-11-8-12(9-18)4-5-13(11)14-10-19-7-6-15(14)22-17(2,3)16(20)21;1-15(2,14(22)23)24-13-5-6-21-8-10(13)9-3-4-12(17)11(7-9)16(18,19)20;1-16(2,15(20)21)22-14-5-6-19-9-12(14)11-4-3-10(8-18)7-13(11)17;1-16(2,15(20)21)22-13-7-8-17-9-12(13)10-3-5-11(6-4-10)14(18)19;1-15(2,14(19)20)21-13-5-6-18-8-10(13)9-3-4-11(16)12(17)7-9;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10/h3-11H,1-2H3,(H,22,23);1-8,10H,(H,23,24);4-8,10H,1-3H3,(H,20,21);3-8H,1-2H3,(H,22,23);3-7,9H,1-2H3,(H,20,21);3-9H,1-2H3,(H,18,19)(H,20,21);3-8H,1-2H3,(H,19,20);3-9H,16H2,1-2H3,(H,18,19).

What are the key properties of 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?

2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 2617.38 g/mol, XLogP of 33.18, 33 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 158126498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).