4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid

C21H15F2N3O3 — CID 24853017

IUPAC4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)C(=O)CN3)cc1
InChIInChI=1S/C21H15F2N3O3/c22-16-5-6-17(23)15(7-16)11-26-18-8-14(9-24-20(18)25-10-19(26)27)12-1-3-13(4-2-12)21(28)29/h1-9H,10-11H2,(H,24,25)(H,28,29)
InChIKeyLUQDJJFVGGDIBO-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.68
Rot. Bonds4

About 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid

4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 24853017) has the molecular formula C21H15F2N3O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid
PubChem CID24853017
Molecular FormulaC21H15F2N3O3
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)C(=O)CN3)cc1
InChIInChI=1S/C21H15F2N3O3/c22-16-5-6-17(23)15(7-16)11-26-18-8-14(9-24-20(18)25-10-19(26)27)12-1-3-13(4-2-12)21(28)29/h1-9H,10-11H2,(H,24,25)(H,28,29)
InChIKeyLUQDJJFVGGDIBO-UHFFFAOYSA-N
XLogP3.68
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The IUPAC name of 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid (CID 24853017) is 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The canonical SMILES for 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid is O=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)C(=O)CN3)cc1.
What is the InChIKey of 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The InChIKey is LUQDJJFVGGDIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3/c22-16-5-6-17(23)15(7-16)11-26-18-8-14(9-24-20(18)25-10-19(26)27)12-1-3-13(4-2-12)21(28)29/h1-9H,10-11H2,(H,24,25)(H,28,29).
What are the key properties of 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid?
4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 395.37 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 24853017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).