4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid

C13H12FN3O3 — CID 107793302

IUPAC4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid
SMILESCCn1ccnc(Nc2ccc(C(=O)O)c(F)c2)c1=O
InChIInChI=1S/C13H12FN3O3/c1-2-17-6-5-15-11(12(17)18)16-8-3-4-9(13(19)20)10(14)7-8/h3-7H,2H2,1H3,(H,15,16)(H,19,20)
InChIKeyNFSMCHKSQWHPQD-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.84
Rot. Bonds4

About 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid

4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid (PubChem CID 107793302) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid
PubChem CID107793302
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid
SMILESCCn1ccnc(Nc2ccc(C(=O)O)c(F)c2)c1=O
InChIInChI=1S/C13H12FN3O3/c1-2-17-6-5-15-11(12(17)18)16-8-3-4-9(13(19)20)10(14)7-8/h3-7H,2H2,1H3,(H,15,16)(H,19,20)
InChIKeyNFSMCHKSQWHPQD-UHFFFAOYSA-N
XLogP1.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid (CID 107793302) is 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid is CCn1ccnc(Nc2ccc(C(=O)O)c(F)c2)c1=O.
What is the InChIKey of 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid?
The InChIKey is NFSMCHKSQWHPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-2-17-6-5-15-11(12(17)18)16-8-3-4-9(13(19)20)10(14)7-8/h3-7H,2H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid?
4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 107793302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).