4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid

C17H19FN4O3 — CID 144840337

IUPAC4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid
SMILESCNCC(CCC=O)c1cnc(N)c(-c2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C17H19FN4O3/c1-20-8-11(3-2-6-23)14-9-21-16(19)15(22-14)10-4-5-12(17(24)25)13(18)7-10/h4-7,9,11,20H,2-3,8H2,1H3,(H2,19,21)(H,24,25)
InChIKeyDWYLOEOVNWDFEY-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.85
Rot. Bonds8

About 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid

4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid (PubChem CID 144840337) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid
PubChem CID144840337
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid
SMILESCNCC(CCC=O)c1cnc(N)c(-c2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C17H19FN4O3/c1-20-8-11(3-2-6-23)14-9-21-16(19)15(22-14)10-4-5-12(17(24)25)13(18)7-10/h4-7,9,11,20H,2-3,8H2,1H3,(H2,19,21)(H,24,25)
InChIKeyDWYLOEOVNWDFEY-UHFFFAOYSA-N
XLogP1.85
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid (CID 144840337) is 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid is CNCC(CCC=O)c1cnc(N)c(-c2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid?
The InChIKey is DWYLOEOVNWDFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-20-8-11(3-2-6-23)14-9-21-16(19)15(22-14)10-4-5-12(17(24)25)13(18)7-10/h4-7,9,11,20H,2-3,8H2,1H3,(H2,19,21)(H,24,25).
What are the key properties of 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid?
4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid has a molecular weight of 346.36 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 144840337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).