2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid

C25H20F2N2O3 — CID 135368651

IUPAC2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccco1)Cc1ncc(-c2ccccc2)nc1Cc1c(F)cccc1F
InChIInChI=1S/C25H20F2N2O3/c26-20-9-4-10-21(27)19(20)14-23-22(13-17(25(30)31)12-18-8-5-11-32-18)28-15-24(29-23)16-6-2-1-3-7-16/h1-11,15,17H,12-14H2,(H,30,31)
InChIKeyXJEIMDJANJHQNB-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.09
Rot. Bonds8

About 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid

2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid (PubChem CID 135368651) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid
PubChem CID135368651
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccco1)Cc1ncc(-c2ccccc2)nc1Cc1c(F)cccc1F
InChIInChI=1S/C25H20F2N2O3/c26-20-9-4-10-21(27)19(20)14-23-22(13-17(25(30)31)12-18-8-5-11-32-18)28-15-24(29-23)16-6-2-1-3-7-16/h1-11,15,17H,12-14H2,(H,30,31)
InChIKeyXJEIMDJANJHQNB-UHFFFAOYSA-N
XLogP5.09
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid?
The IUPAC name of 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid (CID 135368651) is 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid.
What is the SMILES notation for 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid?
The canonical SMILES for 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid is O=C(O)C(Cc1ccco1)Cc1ncc(-c2ccccc2)nc1Cc1c(F)cccc1F.
What is the InChIKey of 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid?
The InChIKey is XJEIMDJANJHQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c26-20-9-4-10-21(27)19(20)14-23-22(13-17(25(30)31)12-18-8-5-11-32-18)28-15-24(29-23)16-6-2-1-3-7-16/h1-11,15,17H,12-14H2,(H,30,31).
What are the key properties of 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid?
2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid has a molecular weight of 434.44 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid is sourced from PubChem (CID 135368651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).