3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate

C60H59BrF4N4O8 — CID 142835153

About 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate

3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 142835153) has the molecular formula C60H59BrF4N4O8 and a molecular weight of 1120.05 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate
• PubChem CID: 142835153
• Molecular Formula: C60H59BrF4N4O8
• Molecular Weight: 1120.05 g/mol
• Exact Mass: 1118.35
• IUPAC Name: 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate
• SMILES: CC(C)(C)C.COC(=O)c1cc(N)cc(-n2c(C)ccc2-c2cc(C)ccc2OCc2ccc(F)cc2F)c1.COCC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
• InChI: InChI=1S/C28H23BrF2N2O5.C27H24F2N2O3.C5H12/c1-16-3-7-25(33(16)22-10-18(28(35)36)9-21(13-22)32-27(34)15-37-2)23-11-19(29)5-8-26(23)38-14-17-4-6-20(30)12-24(17)31;1-16-4-9-26(34-15-18-6-7-20(28)13-24(18)29)23(10-16)25-8-5-17(2)31(25)22-12-19(27(32)33-3)11-21(30)14-22;1-5(2,3)4/h3-13H,14-15H2,1-2H3,(H,32,34)(H,35,36);4-14H,15,30H2,1-3H3;1-4H3
• InChIKey: SQUPBVSSZYRBOW-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 156.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.05
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate?

The IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate (CID 142835153) is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate.

What is the SMILES notation for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate?

The canonical SMILES for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate is CC(C)(C)C.COC(=O)c1cc(N)cc(-n2c(C)ccc2-c2cc(C)ccc2OCc2ccc(F)cc2F)c1.COCC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1.

What is the InChIKey of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate?

The InChIKey is SQUPBVSSZYRBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF2N2O5.C27H24F2N2O3.C5H12/c1-16-3-7-25(33(16)22-10-18(28(35)36)9-21(13-22)32-27(34)15-37-2)23-11-19(29)5-8-26(23)38-14-17-4-6-20(30)12-24(17)31;1-16-4-9-26(34-15-18-6-7-20(28)13-24(18)29)23(10-16)25-8-5-17(2)31(25)22-12-19(27(32)33-3)11-21(30)14-22;1-5(2,3)4/h3-13H,14-15H2,1-2H3,(H,32,34)(H,35,36);4-14H,15,30H2,1-3H3;1-4H3.

What are the key properties of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate?

3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 1120.05 g/mol, XLogP of 14.40, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-[(2-methoxyacetyl)amino]benzoic acid;2,2-dimethylpropane;methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 142835153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).