6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C14H14F6N4O4 — CID 87864304

IUPAC6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)C(F)C(O)(C(F)F)C(F)(F)F)CC2)nn1
InChIInChI=1S/C14H14F6N4O4/c15-9(13(28,12(16)17)14(18,19)20)10(25)24-5-3-23(4-6-24)8-2-1-7(11(26)27)21-22-8/h1-2,9,12,28H,3-6H2,(H,26,27)
InChIKeyMKCMBNOHZMUUAS-UHFFFAOYSA-N
MW416.28 g/mol
LogP0.72
Rot. Bonds5

About 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 87864304) has the molecular formula C14H14F6N4O4 and a molecular weight of 416.28 g/mol. Its IUPAC name is 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID87864304
Molecular FormulaC14H14F6N4O4
Molecular Weight416.28 g/mol
Exact Mass416.09
IUPAC Name6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)C(F)C(O)(C(F)F)C(F)(F)F)CC2)nn1
InChIInChI=1S/C14H14F6N4O4/c15-9(13(28,12(16)17)14(18,19)20)10(25)24-5-3-23(4-6-24)8-2-1-7(11(26)27)21-22-8/h1-2,9,12,28H,3-6H2,(H,26,27)
InChIKeyMKCMBNOHZMUUAS-UHFFFAOYSA-N
XLogP0.72
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid with MolForge

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Related Compounds

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CID 66849700
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6-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850025
6-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]pyridazine-3-carboxylic acid
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1-[4-[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 109111901
N-methyl-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine-3-carboxamide
CID 133339559
6-(4-methylsulfonylpiperazin-1-yl)pyridazine-3-carboxylic acid
CID 63004045
6-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazine-3-carboxylic acid
CID 167803035
6-(4-methylpiperidin-1-yl)pyridazine-3-carboxylic acid
CID 20982966
6-(4-aminopiperidin-1-yl)pyridazine-3-carboxylic acid
CID 61402767
1-[4-(6-pyrrolidin-1-ylpyridazine-3-carbonyl)piperazin-1-yl]ethanone
CID 109111741
6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 67172654

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 87864304) is 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)C(F)C(O)(C(F)F)C(F)(F)F)CC2)nn1.
What is the InChIKey of 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is MKCMBNOHZMUUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N4O4/c15-9(13(28,12(16)17)14(18,19)20)10(25)24-5-3-23(4-6-24)8-2-1-7(11(26)27)21-22-8/h1-2,9,12,28H,3-6H2,(H,26,27).
What are the key properties of 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 416.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(difluoromethyl)-2,4,4,4-tetrafluoro-3-hydroxybutanoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 87864304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).