6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

C23H17ClF2N2O3 — CID 21112869

About 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 21112869) has the molecular formula C23H17ClF2N2O3 and a molecular weight of 442.85 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
• PubChem CID: 21112869
• Molecular Formula: C23H17ClF2N2O3
• Molecular Weight: 442.85 g/mol
• Exact Mass: 442.09
• IUPAC Name: 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
• SMILES: O=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
• InChI: InChI=1S/C23H17ClF2N2O3/c24-14-5-7-22(31-12-13-4-6-15(25)9-19(13)26)18(8-14)16-2-1-3-17(16)20-10-27-11-21(28-20)23(29)30/h4-11H,1-3,12H2,(H,29,30)
• InChIKey: AGNDCABXSVNYAY-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.85
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 21112869) is 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1.

What is the InChIKey of 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?

The InChIKey is AGNDCABXSVNYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O3/c24-14-5-7-22(31-12-13-4-6-15(25)9-19(13)26)18(8-14)16-2-1-3-17(16)20-10-27-11-21(28-20)23(29)30/h4-11H,1-3,12H2,(H,29,30).

What are the key properties of 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?

6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 442.85 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 21112869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).