2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid

C27H24F2N2O3 — CID 135368342

IUPAC2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid
SMILESCc1cc(CC(Cc2ncc(-c3ccccc3)nc2Cc2c(F)cccc2F)C(=O)O)oc1C
InChIInChI=1S/C27H24F2N2O3/c1-16-11-20(34-17(16)2)12-19(27(32)33)13-24-25(14-21-22(28)9-6-10-23(21)29)31-26(15-30-24)18-7-4-3-5-8-18/h3-11,15,19H,12-14H2,1-2H3,(H,32,33)
InChIKeyDSJMHSKHFRMQTJ-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.71
Rot. Bonds8

About 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid

2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid (PubChem CID 135368342) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid
PubChem CID135368342
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid
SMILESCc1cc(CC(Cc2ncc(-c3ccccc3)nc2Cc2c(F)cccc2F)C(=O)O)oc1C
InChIInChI=1S/C27H24F2N2O3/c1-16-11-20(34-17(16)2)12-19(27(32)33)13-24-25(14-21-22(28)9-6-10-23(21)29)31-26(15-30-24)18-7-4-3-5-8-18/h3-11,15,19H,12-14H2,1-2H3,(H,32,33)
InChIKeyDSJMHSKHFRMQTJ-UHFFFAOYSA-N
XLogP5.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid
CID 135368201
2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid
CID 135368651
[2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate
CID 135368344
ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate
CID 135364928
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-fluorophenyl)propanoate
CID 135364802
[8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
CID 146503597
2-[2-[(4,5-dimethylfuran-2-yl)methyl]-8-[(2-fluorophenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetic acid
CID 135368791
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
CID 135364839
2-[(3-fluorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 115982237
2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364633
2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 135364505

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid?
The IUPAC name of 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid (CID 135368342) is 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid.
What is the SMILES notation for 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid?
The canonical SMILES for 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid is Cc1cc(CC(Cc2ncc(-c3ccccc3)nc2Cc2c(F)cccc2F)C(=O)O)oc1C.
What is the InChIKey of 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid?
The InChIKey is DSJMHSKHFRMQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-16-11-20(34-17(16)2)12-19(27(32)33)13-24-25(14-21-22(28)9-6-10-23(21)29)31-26(15-30-24)18-7-4-3-5-8-18/h3-11,15,19H,12-14H2,1-2H3,(H,32,33).
What are the key properties of 2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid?
2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid has a molecular weight of 462.50 g/mol, XLogP of 5.71, 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-(4,5-dimethylfuran-2-yl)propanoic acid is sourced from PubChem (CID 135368342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).