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

C24H17F5N2O3 — CID 11213684

IUPAC6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIInChI=1S/C24H17F5N2O3/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)
InChIKeySCDGSOIMHIVVET-UHFFFAOYSA-N
MW476.40 g/mol
LogP6.15
Rot. Bonds6

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

6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 11213684) has the molecular formula C24H17F5N2O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is 6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
PubChem CID11213684
Molecular FormulaC24H17F5N2O3
Molecular Weight476.40 g/mol
Exact Mass476.12
IUPAC Name6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIInChI=1S/C24H17F5N2O3/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)
InChIKeySCDGSOIMHIVVET-UHFFFAOYSA-N
XLogP6.15
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 11213684) is 6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)n1.
What is the InChIKey of 6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is SCDGSOIMHIVVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N2O3/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-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 476.40 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 11213684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).