2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid

C14H12FN3O3 — CID 89487302

IUPAC2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1CNC(=O)c2cc(-c3ccnc(F)c3)cn21
InChIInChI=1S/C14H12FN3O3/c15-12-4-8(1-2-16-12)9-3-11-14(21)17-6-10(5-13(19)20)18(11)7-9/h1-4,7,10H,5-6H2,(H,17,21)(H,19,20)
InChIKeyRFGYPSBSDJCYFJ-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.45
Rot. Bonds3

About 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid

2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (PubChem CID 89487302) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
PubChem CID89487302
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1CNC(=O)c2cc(-c3ccnc(F)c3)cn21
InChIInChI=1S/C14H12FN3O3/c15-12-4-8(1-2-16-12)9-3-11-14(21)17-6-10(5-13(19)20)18(11)7-9/h1-4,7,10H,5-6H2,(H,17,21)(H,19,20)
InChIKeyRFGYPSBSDJCYFJ-UHFFFAOYSA-N
XLogP1.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (CID 89487302) is 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is O=C(O)CC1CNC(=O)c2cc(-c3ccnc(F)c3)cn21.
What is the InChIKey of 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The InChIKey is RFGYPSBSDJCYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c15-12-4-8(1-2-16-12)9-3-11-14(21)17-6-10(5-13(19)20)18(11)7-9/h1-4,7,10H,5-6H2,(H,17,21)(H,19,20).
What are the key properties of 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid has a molecular weight of 289.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 89487302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).