3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid

C29H20BrF3N4O6S — CID 146584940

About 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid

3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid (PubChem CID 146584940) has the molecular formula C29H20BrF3N4O6S and a molecular weight of 689.47 g/mol. Its IUPAC name is 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid
• PubChem CID: 146584940
• Molecular Formula: C29H20BrF3N4O6S
• Molecular Weight: 689.47 g/mol
• Exact Mass: 688.02
• IUPAC Name: 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid
• SMILES: Cc1nc2c(CC(NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)ccc(Br)c2o1
• InChI: InChI=1S/C29H20BrF3N4O6S/c1-14-35-26-17(4-7-20(30)27(26)43-14)10-23(29(39)40)36-28(38)25-21(31)12-18(13-22(25)32)37-44(41,42)19-5-2-15(3-6-19)16-8-9-34-24(33)11-16/h2-9,11-13,23,37H,10H2,1H3,(H,36,38)(H,39,40)
• InChIKey: XMJDRGGGKUEWTM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 151.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.47
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid (CID 146584940) is 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid is Cc1nc2c(CC(NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)ccc(Br)c2o1.

What is the InChIKey of 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid?

The InChIKey is XMJDRGGGKUEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrF3N4O6S/c1-14-35-26-17(4-7-20(30)27(26)43-14)10-23(29(39)40)36-28(38)25-21(31)12-18(13-22(25)32)37-44(41,42)19-5-2-15(3-6-19)16-8-9-34-24(33)11-16/h2-9,11-13,23,37H,10H2,1H3,(H,36,38)(H,39,40).

What are the key properties of 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid?

3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid has a molecular weight of 689.47 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-bromo-2-methyl-1,3-benzoxazol-4-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146584940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).