2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H10F3N3O5 — CID 79788579

IUPAC2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Cn1[nH]c(=O)ccc1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3N3O5/c1-9(8(20)21,10(11,12)13)14-6(18)4-16-7(19)3-2-5(17)15-16/h2-3H,4H2,1H3,(H,14,18)(H,15,17)(H,20,21)
InChIKeyQQFMWYGSBUOVLN-UHFFFAOYSA-N
MW309.20 g/mol
LogP-0.94
Rot. Bonds4

About 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788579) has the molecular formula C10H10F3N3O5 and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788579
Molecular FormulaC10H10F3N3O5
Molecular Weight309.20 g/mol
Exact Mass309.06
IUPAC Name2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Cn1[nH]c(=O)ccc1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3N3O5/c1-9(8(20)21,10(11,12)13)14-6(18)4-16-7(19)3-2-5(17)15-16/h2-3H,4H2,1H3,(H,14,18)(H,15,17)(H,20,21)
InChIKeyQQFMWYGSBUOVLN-UHFFFAOYSA-N
XLogP-0.94
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265081
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170800
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43469221
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43500745
(2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 54991207
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpropanoic acid
CID 61262285
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoic acid
CID 62626381
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 62817219
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62819295
2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
CID 64583489
(2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 65810068
N-tert-Butyl-N-[(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)acetyl]glycine
CID 79265931

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788579) is 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)Cn1[nH]c(=O)ccc1=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QQFMWYGSBUOVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O5/c1-9(8(20)21,10(11,12)13)14-6(18)4-16-7(19)3-2-5(17)15-16/h2-3H,4H2,1H3,(H,14,18)(H,15,17)(H,20,21).
What are the key properties of 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 309.20 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).