2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid

C25H20F3N3O3 — CID 135364642

IUPAC2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)o1)Nc1ncc(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C25H20F3N3O3/c26-25(27,28)22-12-11-18(34-22)14-20(24(32)33)31-23-19(13-16-7-3-1-4-8-16)30-21(15-29-23)17-9-5-2-6-10-17/h1-12,15,20H,13-14H2,(H,29,31)(H,32,33)
InChIKeyBEWPVDROXBRNDB-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.45
Rot. Bonds8

About 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid

2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid (PubChem CID 135364642) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid
PubChem CID135364642
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)o1)Nc1ncc(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C25H20F3N3O3/c26-25(27,28)22-12-11-18(34-22)14-20(24(32)33)31-23-19(13-16-7-3-1-4-8-16)30-21(15-29-23)17-9-5-2-6-10-17/h1-12,15,20H,13-14H2,(H,29,31)(H,32,33)
InChIKeyBEWPVDROXBRNDB-UHFFFAOYSA-N
XLogP5.45
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid?
The IUPAC name of 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid (CID 135364642) is 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid.
What is the SMILES notation for 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid?
The canonical SMILES for 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid is O=C(O)C(Cc1ccc(C(F)(F)F)o1)Nc1ncc(-c2ccccc2)nc1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid?
The InChIKey is BEWPVDROXBRNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c26-25(27,28)22-12-11-18(34-22)14-20(24(32)33)31-23-19(13-16-7-3-1-4-8-16)30-21(15-29-23)17-9-5-2-6-10-17/h1-12,15,20H,13-14H2,(H,29,31)(H,32,33).
What are the key properties of 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid?
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid has a molecular weight of 467.45 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 135364642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).