6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid

C17H10F4N4O4 — CID 69399256

IUPAC6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2C=CCN(C(=O)c3c(F)cccc3C(F)(F)F)C2=O)nn1
InChIInChI=1S/C17H10F4N4O4/c18-10-4-1-3-9(17(19,20)21)13(10)14(26)25-8-2-7-24(16(25)29)12-6-5-11(15(27)28)22-23-12/h1-7H,8H2,(H,27,28)
InChIKeyCNQQCOSBGFUHHK-UHFFFAOYSA-N
MW410.28 g/mol
LogP2.93
Rot. Bonds3

About 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid

6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 69399256) has the molecular formula C17H10F4N4O4 and a molecular weight of 410.28 g/mol. Its IUPAC name is 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid
PubChem CID69399256
Molecular FormulaC17H10F4N4O4
Molecular Weight410.28 g/mol
Exact Mass410.06
IUPAC Name6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2C=CCN(C(=O)c3c(F)cccc3C(F)(F)F)C2=O)nn1
InChIInChI=1S/C17H10F4N4O4/c18-10-4-1-3-9(17(19,20)21)13(10)14(26)25-8-2-7-24(16(25)29)12-6-5-11(15(27)28)22-23-12/h1-7H,8H2,(H,27,28)
InChIKeyCNQQCOSBGFUHHK-UHFFFAOYSA-N
XLogP2.93
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid (CID 69399256) is 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2C=CCN(C(=O)c3c(F)cccc3C(F)(F)F)C2=O)nn1.
What is the InChIKey of 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is CNQQCOSBGFUHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O4/c18-10-4-1-3-9(17(19,20)21)13(10)14(26)25-8-2-7-24(16(25)29)12-6-5-11(15(27)28)22-23-12/h1-7H,8H2,(H,27,28).
What are the key properties of 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid?
6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 410.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-fluoro-6-(trifluoromethyl)benzoyl]-2-oxo-4H-pyrimidin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 69399256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).