2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid

C26H20FN3O4 — CID 170789201

IUPAC2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid
SMILESC[C@H](Nc1ncc(-c2ccccc2F)n(CC(=O)O)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C26H20FN3O4/c1-15(16-10-11-23-19(12-16)17-6-3-5-9-22(17)34-23)29-25-26(33)30(14-24(31)32)21(13-28-25)18-7-2-4-8-20(18)27/h2-13,15H,14H2,1H3,(H,28,29)(H,31,32)/t15-/m0/s1
InChIKeyBUVMGFOWZJFDCU-HNNXBMFYSA-N
MW457.46 g/mol
LogP5.21
Rot. Bonds6

About 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid

2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid (PubChem CID 170789201) has the molecular formula C26H20FN3O4 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid
PubChem CID170789201
Molecular FormulaC26H20FN3O4
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Name2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid
SMILESC[C@H](Nc1ncc(-c2ccccc2F)n(CC(=O)O)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C26H20FN3O4/c1-15(16-10-11-23-19(12-16)17-6-3-5-9-22(17)34-23)29-25-26(33)30(14-24(31)32)21(13-28-25)18-7-2-4-8-20(18)27/h2-13,15H,14H2,1H3,(H,28,29)(H,31,32)/t15-/m0/s1
InChIKeyBUVMGFOWZJFDCU-HNNXBMFYSA-N
XLogP5.21
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid (CID 170789201) is 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid is C[C@H](Nc1ncc(-c2ccccc2F)n(CC(=O)O)c1=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid?
The InChIKey is BUVMGFOWZJFDCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H20FN3O4/c1-15(16-10-11-23-19(12-16)17-6-3-5-9-22(17)34-23)29-25-26(33)30(14-24(31)32)21(13-28-25)18-7-2-4-8-20(18)27/h2-13,15H,14H2,1H3,(H,28,29)(H,31,32)/t15-/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid?
2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid has a molecular weight of 457.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 170789201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).