2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide

C65H62F2N8O8S4 — CID 159671390

IUPAC2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide
SMILESCC(=O)C(C)(C)Sc1ccncc1-c1ccc(C(N)=O)cc1F.CC(C)(Sc1ccncc1-c1ccc(C#N)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(N)cc1)C(=O)O.Cc1cc(C#N)ccc1-c1cnccc1SC(C)(C)C(=O)O
InChIInChI=1S/C17H17FN2O2S.C17H16N2O2S.C16H13FN2O2S.C15H16N2O2S/c1-10(21)17(2,3)23-15-6-7-20-9-13(15)12-5-4-11(16(19)22)8-14(12)18;1-11-8-12(9-18)4-5-13(11)14-10-19-7-6-15(14)22-17(2,3)16(20)21;1-16(2,15(20)21)22-14-5-6-19-9-12(14)11-4-3-10(8-18)7-13(11)17;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10/h4-9H,1-3H3,(H2,19,22);4-8,10H,1-3H3,(H,20,21);3-7,9H,1-2H3,(H,20,21);3-9H,16H2,1-2H3,(H,18,19)
InChIKeyMUARXTGGGMLOTG-UHFFFAOYSA-N
MW1249.52 g/mol
LogP14.33
Rot. Bonds17

About 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide

2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide (PubChem CID 159671390) has the molecular formula C65H62F2N8O8S4 and a molecular weight of 1249.52 g/mol. Its IUPAC name is 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide
PubChem CID159671390
Molecular FormulaC65H62F2N8O8S4
Molecular Weight1249.52 g/mol
Exact Mass1248.35
IUPAC Name2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide
SMILESCC(=O)C(C)(C)Sc1ccncc1-c1ccc(C(N)=O)cc1F.CC(C)(Sc1ccncc1-c1ccc(C#N)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(N)cc1)C(=O)O.Cc1cc(C#N)ccc1-c1cnccc1SC(C)(C)C(=O)O
InChIInChI=1S/C17H17FN2O2S.C17H16N2O2S.C16H13FN2O2S.C15H16N2O2S/c1-10(21)17(2,3)23-15-6-7-20-9-13(15)12-5-4-11(16(19)22)8-14(12)18;1-11-8-12(9-18)4-5-13(11)14-10-19-7-6-15(14)22-17(2,3)16(20)21;1-16(2,15(20)21)22-14-5-6-19-9-12(14)11-4-3-10(8-18)7-13(11)17;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10/h4-9H,1-3H3,(H2,19,22);4-8,10H,1-3H3,(H,20,21);3-7,9H,1-2H3,(H,20,21);3-9H,16H2,1-2H3,(H,18,19)
InChIKeyMUARXTGGGMLOTG-UHFFFAOYSA-N
XLogP14.33
TPSA297.22 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.52
LogP ≤ 514.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide?
The IUPAC name of 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide (CID 159671390) is 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide.
What is the SMILES notation for 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide?
The canonical SMILES for 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide is CC(=O)C(C)(C)Sc1ccncc1-c1ccc(C(N)=O)cc1F.CC(C)(Sc1ccncc1-c1ccc(C#N)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(N)cc1)C(=O)O.Cc1cc(C#N)ccc1-c1cnccc1SC(C)(C)C(=O)O.
What is the InChIKey of 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide?
The InChIKey is MUARXTGGGMLOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S.C17H16N2O2S.C16H13FN2O2S.C15H16N2O2S/c1-10(21)17(2,3)23-15-6-7-20-9-13(15)12-5-4-11(16(19)22)8-14(12)18;1-11-8-12(9-18)4-5-13(11)14-10-19-7-6-15(14)22-17(2,3)16(20)21;1-16(2,15(20)21)22-14-5-6-19-9-12(14)11-4-3-10(8-18)7-13(11)17;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10/h4-9H,1-3H3,(H2,19,22);4-8,10H,1-3H3,(H,20,21);3-7,9H,1-2H3,(H,20,21);3-9H,16H2,1-2H3,(H,18,19).
What are the key properties of 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide?
2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide has a molecular weight of 1249.52 g/mol, XLogP of 14.33, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-aminophenyl)-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;3-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzamide is sourced from PubChem (CID 159671390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).