3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid

C57H44Br2F4N4O7S — CID 142834873

About 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid

3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid (PubChem CID 142834873) has the molecular formula C57H44Br2F4N4O7S and a molecular weight of 1164.87 g/mol. Its IUPAC name is 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid
• PubChem CID: 142834873
• Molecular Formula: C57H44Br2F4N4O7S
• Molecular Weight: 1164.87 g/mol
• Exact Mass: 1162.12
• IUPAC Name: 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid
• SMILES: Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(N)cc(C(=O)OCC2=C(Br)CC(c3ccc(C)n3-c3cc(NC(=O)Cc4cccs4)cc(C(=O)O)c3)C(OCc3ccc(F)cc3F)=C2)c1
• InChI: InChI=1S/C57H44Br2F4N4O7S/c1-31-5-12-51(46-21-38(58)9-14-53(46)72-28-33-7-10-39(60)22-49(33)62)66(31)43-19-36(16-41(64)24-43)57(71)74-30-37-20-54(73-29-34-8-11-40(61)23-50(34)63)47(27-48(37)59)52-13-6-32(2)67(52)44-18-35(56(69)70)17-42(25-44)65-55(68)26-45-4-3-15-75-45/h3-25,47H,26-30,64H2,1-2H3,(H,65,68)(H,69,70)
• InChIKey: DYDRRUKRHHEUFN-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 147.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.87
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid?

The IUPAC name of 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid (CID 142834873) is 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid.

What is the SMILES notation for 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid?

The canonical SMILES for 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(N)cc(C(=O)OCC2=C(Br)CC(c3ccc(C)n3-c3cc(NC(=O)Cc4cccs4)cc(C(=O)O)c3)C(OCc3ccc(F)cc3F)=C2)c1.

What is the InChIKey of 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid?

The InChIKey is DYDRRUKRHHEUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44Br2F4N4O7S/c1-31-5-12-51(46-21-38(58)9-14-53(46)72-28-33-7-10-39(60)22-49(33)62)66(31)43-19-36(16-41(64)24-43)57(71)74-30-37-20-54(73-29-34-8-11-40(61)23-50(34)63)47(27-48(37)59)52-13-6-32(2)67(52)44-18-35(56(69)70)17-42(25-44)65-55(68)26-45-4-3-15-75-45/h3-25,47H,26-30,64H2,1-2H3,(H,65,68)(H,69,70).

What are the key properties of 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid?

3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid has a molecular weight of 1164.87 g/mol, XLogP of 14.07, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoyl]oxymethyl]-5-bromo-2-[(2,4-difluorophenyl)methoxy]cyclohexa-2,4-dien-1-yl]-5-methylpyrrol-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 142834873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).