6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

C23H17ClF2N2O3 — CID 11293679

IUPAC6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)c(F)c3)CCC2)n1
InChIInChI=1S/C23H17ClF2N2O3/c24-14-5-7-22(31-12-13-4-6-18(25)19(26)8-13)17(9-14)15-2-1-3-16(15)20-10-27-11-21(28-20)23(29)30/h4-11H,1-3,12H2,(H,29,30)
InChIKeyZNURJBJCNRTMCS-UHFFFAOYSA-N
MW442.85 g/mol
LogP5.78
Rot. Bonds6

About 6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 11293679) has the molecular formula C23H17ClF2N2O3 and a molecular weight of 442.85 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
PubChem CID11293679
Molecular FormulaC23H17ClF2N2O3
Molecular Weight442.85 g/mol
Exact Mass442.09
IUPAC Name6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)c(F)c3)CCC2)n1
InChIInChI=1S/C23H17ClF2N2O3/c24-14-5-7-22(31-12-13-4-6-18(25)19(26)8-13)17(9-14)15-2-1-3-16(15)20-10-27-11-21(28-20)23(29)30/h4-11H,1-3,12H2,(H,29,30)
InChIKeyZNURJBJCNRTMCS-UHFFFAOYSA-N
XLogP5.78
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.78
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-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 11293679) is 6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)c(F)c3)CCC2)n1.
What is the InChIKey of 6-[2-[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is ZNURJBJCNRTMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O3/c24-14-5-7-22(31-12-13-4-6-18(25)19(26)8-13)17(9-14)15-2-1-3-16(15)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-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
6-[2-[5-chloro-2-[(3,4-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-[(3,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 11293679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).