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

C23H18ClFN2O3 — CID 10151128

IUPAC6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)n1
InChIInChI=1S/C23H18ClFN2O3/c24-15-6-9-22(30-13-14-4-7-16(25)8-5-14)19(10-15)17-2-1-3-18(17)20-11-26-12-21(27-20)23(28)29/h4-12H,1-3,13H2,(H,28,29)
InChIKeyJHEQRIOFSMUTEZ-UHFFFAOYSA-N
MW424.86 g/mol
LogP5.64
Rot. Bonds6

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

6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 10151128) has the molecular formula C23H18ClFN2O3 and a molecular weight of 424.86 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
PubChem CID10151128
Molecular FormulaC23H18ClFN2O3
Molecular Weight424.86 g/mol
Exact Mass424.10
IUPAC Name6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)n1
InChIInChI=1S/C23H18ClFN2O3/c24-15-6-9-22(30-13-14-4-7-16(25)8-5-14)19(10-15)17-2-1-3-18(17)20-11-26-12-21(27-20)23(28)29/h4-12H,1-3,13H2,(H,28,29)
InChIKeyJHEQRIOFSMUTEZ-UHFFFAOYSA-N
XLogP5.64
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 10151128) is 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)n1.
What is the InChIKey of 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is JHEQRIOFSMUTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3/c24-15-6-9-22(30-13-14-4-7-16(25)8-5-14)19(10-15)17-2-1-3-18(17)20-11-26-12-21(27-20)23(28)29/h4-12H,1-3,13H2,(H,28,29).
What are the key properties of 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 424.86 g/mol, XLogP of 5.64, 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-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 10151128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).