2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid

C26H21F2N3O2 — CID 135364633

IUPAC2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1ncc(-c2c(F)cccc2F)nc1Cc1ccccc1
InChIInChI=1S/C26H21F2N3O2/c27-19-12-7-13-20(28)24(19)23-16-29-25(21(30-23)14-17-8-3-1-4-9-17)31-22(26(32)33)15-18-10-5-2-6-11-18/h1-13,16,22H,14-15H2,(H,29,31)(H,32,33)
InChIKeyAPFCSSAFMIUPEY-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.12
Rot. Bonds8

About 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid

2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 135364633) has the molecular formula C26H21F2N3O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
PubChem CID135364633
Molecular FormulaC26H21F2N3O2
Molecular Weight445.47 g/mol
Exact Mass445.16
IUPAC Name2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1ncc(-c2c(F)cccc2F)nc1Cc1ccccc1
InChIInChI=1S/C26H21F2N3O2/c27-19-12-7-13-20(28)24(19)23-16-29-25(21(30-23)14-17-8-3-1-4-9-17)31-22(26(32)33)15-18-10-5-2-6-11-18/h1-13,16,22H,14-15H2,(H,29,31)(H,32,33)
InChIKeyAPFCSSAFMIUPEY-UHFFFAOYSA-N
XLogP5.12
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-fluorophenyl)propanoate
CID 135364802
2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 135364505
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
CID 135364839
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid
CID 135364642
ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate
CID 135364617
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
CID 135364945
1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
CID 130318386

Frequently Asked Questions

What is the IUPAC name of 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid (CID 135364633) is 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1ncc(-c2c(F)cccc2F)nc1Cc1ccccc1.
What is the InChIKey of 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is APFCSSAFMIUPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2/c27-19-12-7-13-20(28)24(19)23-16-29-25(21(30-23)14-17-8-3-1-4-9-17)31-22(26(32)33)15-18-10-5-2-6-11-18/h1-13,16,22H,14-15H2,(H,29,31)(H,32,33).
What are the key properties of 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid?
2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 445.47 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135364633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).