(2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C28H24F2N2O4S — CID 90384240

About (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90384240) has the molecular formula C28H24F2N2O4S and a molecular weight of 522.57 g/mol. Its IUPAC name is (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 90384240
• Molecular Formula: C28H24F2N2O4S
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.14
• IUPAC Name: (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: N#CCCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1
• InChI: InChI=1S/C28H24F2N2O4S/c29-23-15-22(26(16-24(23)30)37-13-3-11-31)19-7-9-21(10-8-19)36-17-18-4-1-5-20(14-18)27(33)32-12-2-6-25(32)28(34)35/h1,4-5,7-10,14-16,25H,2-3,6,12-13,17H2,(H,34,35)/t25-/m0/s1
• InChIKey: ICCKRIIYISQTAU-VWLOTQADSA-N
• XLogP: 5.91
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 90384240) is (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is N#CCCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1.

What is the InChIKey of (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ICCKRIIYISQTAU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24F2N2O4S/c29-23-15-22(26(16-24(23)30)37-13-3-11-31)19-7-9-21(10-8-19)36-17-18-4-1-5-20(14-18)27(33)32-12-2-6-25(32)28(34)35/h1,4-5,7-10,14-16,25H,2-3,6,12-13,17H2,(H,34,35)/t25-/m0/s1.

What are the key properties of (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 522.57 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90384240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).