2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid

C24H17ClF2N2O3 — CID 58854194

About 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid

2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid (PubChem CID 58854194) has the molecular formula C24H17ClF2N2O3 and a molecular weight of 454.86 g/mol. Its IUPAC name is 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid
• PubChem CID: 58854194
• Molecular Formula: C24H17ClF2N2O3
• Molecular Weight: 454.86 g/mol
• Exact Mass: 454.09
• IUPAC Name: 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid
• SMILES: Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)ccn1
• InChI: InChI=1S/C24H17ClF2N2O3/c1-14-2-6-21(29(14)23-10-15(24(30)31)8-9-28-23)19-11-17(25)4-7-22(19)32-13-16-3-5-18(26)12-20(16)27/h2-12H,13H2,1H3,(H,30,31)
• InChIKey: MYMDHQOTMUEFQU-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.86
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid (CID 58854194) is 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid is Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)ccn1.

What is the InChIKey of 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid?

The InChIKey is MYMDHQOTMUEFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O3/c1-14-2-6-21(29(14)23-10-15(24(30)31)8-9-28-23)19-11-17(25)4-7-22(19)32-13-16-3-5-18(26)12-20(16)27/h2-12H,13H2,1H3,(H,30,31).

What are the key properties of 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid?

2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 454.86 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 58854194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).