[2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate

C10H10F3N3O3 — CID 90737610

IUPAC[2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(N)(OC(=O)C(F)(F)F)C(=O)Nc1ccncc1
InChIInChI=1S/C10H10F3N3O3/c1-9(14,19-8(18)10(11,12)13)7(17)16-6-2-4-15-5-3-6/h2-5H,14H2,1H3,(H,15,16,17)
InChIKeyYCDRHGQKJAPENB-UHFFFAOYSA-N
MW277.20 g/mol
LogP0.80
Rot. Bonds3

About [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate

[2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 90737610) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID90737610
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Name[2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(N)(OC(=O)C(F)(F)F)C(=O)Nc1ccncc1
InChIInChI=1S/C10H10F3N3O3/c1-9(14,19-8(18)10(11,12)13)7(17)16-6-2-4-15-5-3-6/h2-5H,14H2,1H3,(H,15,16,17)
InChIKeyYCDRHGQKJAPENB-UHFFFAOYSA-N
XLogP0.80
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate (CID 90737610) is [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate is CC(N)(OC(=O)C(F)(F)F)C(=O)Nc1ccncc1.
What is the InChIKey of [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is YCDRHGQKJAPENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c1-9(14,19-8(18)10(11,12)13)7(17)16-6-2-4-15-5-3-6/h2-5H,14H2,1H3,(H,15,16,17).
What are the key properties of [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate?
[2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 277.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90737610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).