3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

C25H18BrF3N2O3 — CID 58854435

IUPAC3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C25H18BrF3N2O3/c1-13-2-4-23(31(13)18-7-14(25(32)33)6-17(30)11-18)19-8-15(26)3-5-24(19)34-12-20-21(28)9-16(27)10-22(20)29/h2-11H,12,30H2,1H3,(H,32,33)
InChIKeyPTGYCLKTAUGOBI-UHFFFAOYSA-N
MW531.33 g/mol
LogP6.49
Rot. Bonds6

About 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 58854435) has the molecular formula C25H18BrF3N2O3 and a molecular weight of 531.33 g/mol. Its IUPAC name is 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID58854435
Molecular FormulaC25H18BrF3N2O3
Molecular Weight531.33 g/mol
Exact Mass530.05
IUPAC Name3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C25H18BrF3N2O3/c1-13-2-4-23(31(13)18-7-14(25(32)33)6-17(30)11-18)19-8-15(26)3-5-24(19)34-12-20-21(28)9-16(27)10-22(20)29/h2-11H,12,30H2,1H3,(H,32,33)
InChIKeyPTGYCLKTAUGOBI-UHFFFAOYSA-N
XLogP6.49
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.33
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 58854435) is 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1cc(N)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is PTGYCLKTAUGOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF3N2O3/c1-13-2-4-23(31(13)18-7-14(25(32)33)6-17(30)11-18)19-8-15(26)3-5-24(19)34-12-20-21(28)9-16(27)10-22(20)29/h2-11H,12,30H2,1H3,(H,32,33).
What are the key properties of 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 531.33 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 58854435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).