ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate

C26H21ClF2N2O3 — CID 58838259

About ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate

ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate (PubChem CID 58838259) has the molecular formula C26H21ClF2N2O3 and a molecular weight of 482.91 g/mol. Its IUPAC name is ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate
• PubChem CID: 58838259
• Molecular Formula: C26H21ClF2N2O3
• Molecular Weight: 482.91 g/mol
• Exact Mass: 482.12
• IUPAC Name: ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cc(F)ccc2F)n1
• InChI: InChI=1S/C26H21ClF2N2O3/c1-3-33-26(32)22-5-4-6-25(30-22)31-16(2)7-11-23(31)20-14-18(27)8-12-24(20)34-15-17-13-19(28)9-10-21(17)29/h4-14H,3,15H2,1-2H3
• InChIKey: CMFCPNSIMHTTBD-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.91
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate (CID 58838259) is ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cc(F)ccc2F)n1.

What is the InChIKey of ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate?

The InChIKey is CMFCPNSIMHTTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N2O3/c1-3-33-26(32)22-5-4-6-25(30-22)31-16(2)7-11-23(31)20-14-18(27)8-12-24(20)34-15-17-13-19(28)9-10-21(17)29/h4-14H,3,15H2,1-2H3.

What are the key properties of ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate?

ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate has a molecular weight of 482.91 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 58838259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).