2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid

C44H28BrF3N6O5S — CID 157116760

About 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid

2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid (PubChem CID 157116760) has the molecular formula C44H28BrF3N6O5S and a molecular weight of 889.71 g/mol. Its IUPAC name is 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid
• PubChem CID: 157116760
• Molecular Formula: C44H28BrF3N6O5S
• Molecular Weight: 889.71 g/mol
• Exact Mass: 888.10
• IUPAC Name: 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid
• SMILES: N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(NS(=O)(=O)c3ccc(-c4ccnc(F)c4)cc3)cc2F)C(=O)O)c2cccnc12.N#Cc1ccccc1Br
• InChI: InChI=1S/C37H24F3N5O5S.C7H4BrN/c38-30-18-25(45-51(49,50)26-10-7-21(8-11-26)22-13-15-42-33(40)17-22)19-31(39)34(30)36(46)44-32(37(47)48)16-23-9-12-29(35-28(23)6-3-14-43-35)27-5-2-1-4-24(27)20-41;8-7-4-2-1-3-6(7)5-9/h1-15,17-19,32,45H,16H2,(H,44,46)(H,47,48);1-4H/t32-;/m0./s1
• InChIKey: AHMOEVXQZJADMT-UCRKPPETSA-N
• XLogP: 8.80
• TPSA: 185.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.71
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid?

The IUPAC name of 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid (CID 157116760) is 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid?

The canonical SMILES for 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid is N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(NS(=O)(=O)c3ccc(-c4ccnc(F)c4)cc3)cc2F)C(=O)O)c2cccnc12.N#Cc1ccccc1Br.

What is the InChIKey of 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid?

The InChIKey is AHMOEVXQZJADMT-UCRKPPETSA-N. The full InChI is InChI=1S/C37H24F3N5O5S.C7H4BrN/c38-30-18-25(45-51(49,50)26-10-7-21(8-11-26)22-13-15-42-33(40)17-22)19-31(39)34(30)36(46)44-32(37(47)48)16-23-9-12-29(35-28(23)6-3-14-43-35)27-5-2-1-4-24(27)20-41;8-7-4-2-1-3-6(7)5-9/h1-15,17-19,32,45H,16H2,(H,44,46)(H,47,48);1-4H/t32-;/m0./s1.

What are the key properties of 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid?

2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid has a molecular weight of 889.71 g/mol, XLogP of 8.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromobenzonitrile;(2S)-3-[8-(2-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 157116760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).