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

C28H28BrFN2O3 — CID 142834988

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

3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane (PubChem CID 142834988) has the molecular formula C28H28BrFN2O3 and a molecular weight of 539.45 g/mol. Its IUPAC name is 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane.

Molecular Properties

• Compound Name: 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane
• PubChem CID: 142834988
• Molecular Formula: C28H28BrFN2O3
• Molecular Weight: 539.45 g/mol
• Exact Mass: 538.13
• IUPAC Name: 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane
• SMILES: CC.Cc1c(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)cc1C(=O)O
• InChI: InChI=1S/C26H22BrFN2O3.C2H6/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;1-2/h3-13H,14,29H2,1-2H3,(H,31,32);1-2H3
• InChIKey: SPCDWPPUNQGYBE-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 77.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.45
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane (CID 142834988) is 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane.

What is the SMILES notation for 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane?

The canonical SMILES for 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane is CC.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;ethane?

The InChIKey is SPCDWPPUNQGYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN2O3.C2H6/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;1-2/h3-13H,14,29H2,1-2H3,(H,31,32);1-2H3.

What are the key properties of 3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane?

3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane has a molecular weight of 539.45 g/mol, XLogP of 7.55, 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;ethane is sourced from PubChem (CID 142834988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).