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

C24H17BrF4N2O3 — CID 11249652

IUPAC6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(Br)cc3F)CCC2)n1
InChIInChI=1S/C24H17BrF4N2O3/c25-15-6-4-13(19(26)9-15)12-34-22-7-5-14(24(27,28)29)8-18(22)16-2-1-3-17(16)20-10-30-11-21(31-20)23(32)33/h4-11H,1-3,12H2,(H,32,33)
InChIKeyJBFBQDJVLMBFLE-UHFFFAOYSA-N
MW537.31 g/mol
LogP6.77
Rot. Bonds6

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

6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 11249652) has the molecular formula C24H17BrF4N2O3 and a molecular weight of 537.31 g/mol. Its IUPAC name is 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
PubChem CID11249652
Molecular FormulaC24H17BrF4N2O3
Molecular Weight537.31 g/mol
Exact Mass536.04
IUPAC Name6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(Br)cc3F)CCC2)n1
InChIInChI=1S/C24H17BrF4N2O3/c25-15-6-4-13(19(26)9-15)12-34-22-7-5-14(24(27,28)29)8-18(22)16-2-1-3-17(16)20-10-30-11-21(31-20)23(32)33/h4-11H,1-3,12H2,(H,32,33)
InChIKeyJBFBQDJVLMBFLE-UHFFFAOYSA-N
XLogP6.77
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.31
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 11249652) is 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(Br)cc3F)CCC2)n1.
What is the InChIKey of 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is JBFBQDJVLMBFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF4N2O3/c25-15-6-4-13(19(26)9-15)12-34-22-7-5-14(24(27,28)29)8-18(22)16-2-1-3-17(16)20-10-30-11-21(31-20)23(32)33/h4-11H,1-3,12H2,(H,32,33).
What are the key properties of 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 537.31 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 11249652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).