3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid

C26H22BrFN2O3 — CID 10324022

IUPAC3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1c(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C26H22BrFN2O3/c1-15-3-9-24(30(15)20-12-21(26(31)32)16(2)23(29)13-20)22-11-18(27)6-10-25(22)33-14-17-4-7-19(28)8-5-17/h3-13H,14,29H2,1-2H3,(H,31,32)
InChIKeyVPLZMQXKEWEXGM-UHFFFAOYSA-N
MW509.38 g/mol
LogP6.52
Rot. Bonds6

About 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid

3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid (PubChem CID 10324022) has the molecular formula C26H22BrFN2O3 and a molecular weight of 509.38 g/mol. Its IUPAC name is 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
PubChem CID10324022
Molecular FormulaC26H22BrFN2O3
Molecular Weight509.38 g/mol
Exact Mass508.08
IUPAC Name3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1c(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C26H22BrFN2O3/c1-15-3-9-24(30(15)20-12-21(26(31)32)16(2)23(29)13-20)22-11-18(27)6-10-25(22)33-14-17-4-7-19(28)8-5-17/h3-13H,14,29H2,1-2H3,(H,31,32)
InChIKeyVPLZMQXKEWEXGM-UHFFFAOYSA-N
XLogP6.52
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 56.52
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-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The IUPAC name of 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid (CID 10324022) is 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid is Cc1c(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The InChIKey is VPLZMQXKEWEXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN2O3/c1-15-3-9-24(30(15)20-12-21(26(31)32)16(2)23(29)13-20)22-11-18(27)6-10-25(22)33-14-17-4-7-19(28)8-5-17/h3-13H,14,29H2,1-2H3,(H,31,32).
What are the key properties of 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid has a molecular weight of 509.38 g/mol, XLogP of 6.52, 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-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 10324022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).