3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

C25H19ClF2N2O3 — CID 10322418

About 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 10322418) has the molecular formula C25H19ClF2N2O3 and a molecular weight of 468.89 g/mol. Its IUPAC name is 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
• PubChem CID: 10322418
• Molecular Formula: C25H19ClF2N2O3
• Molecular Weight: 468.89 g/mol
• Exact Mass: 468.11
• IUPAC Name: 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
• SMILES: Cc1ccc(-c2cc(Cl)ccc2OCc2c(F)cccc2F)n1-c1cc(N)cc(C(=O)O)c1
• InChI: InChI=1S/C25H19ClF2N2O3/c1-14-5-7-23(30(14)18-10-15(25(31)32)9-17(29)12-18)19-11-16(26)6-8-24(19)33-13-20-21(27)3-2-4-22(20)28/h2-12H,13,29H2,1H3,(H,31,32)
• InChIKey: SBCDXIYHKBTKIZ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 77.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.89
LogP ≤ 5	6.24
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-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?

The IUPAC name of 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 10322418) is 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Cl)ccc2OCc2c(F)cccc2F)n1-c1cc(N)cc(C(=O)O)c1.

What is the InChIKey of 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?

The InChIKey is SBCDXIYHKBTKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N2O3/c1-14-5-7-23(30(14)18-10-15(25(31)32)9-17(29)12-18)19-11-16(26)6-8-24(19)33-13-20-21(27)3-2-4-22(20)28/h2-12H,13,29H2,1H3,(H,31,32).

What are the key properties of 3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?

3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 468.89 g/mol, XLogP of 6.24, 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-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 10322418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).