2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid

C12H16FN3O4 — CID 114394142

IUPAC2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
SMILESCOC1CCN(c2cnn(C(F)C(=O)O)c(=O)c2)CC1
InChIInChI=1S/C12H16FN3O4/c1-20-9-2-4-15(5-3-9)8-6-10(17)16(14-7-8)11(13)12(18)19/h6-7,9,11H,2-5H2,1H3,(H,18,19)
InChIKeySLLWEXDFZRGSCX-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.41
Rot. Bonds4

About 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid

2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid (PubChem CID 114394142) has the molecular formula C12H16FN3O4 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
PubChem CID114394142
Molecular FormulaC12H16FN3O4
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
SMILESCOC1CCN(c2cnn(C(F)C(=O)O)c(=O)c2)CC1
InChIInChI=1S/C12H16FN3O4/c1-20-9-2-4-15(5-3-9)8-6-10(17)16(14-7-8)11(13)12(18)19/h6-7,9,11H,2-5H2,1H3,(H,18,19)
InChIKeySLLWEXDFZRGSCX-UHFFFAOYSA-N
XLogP0.41
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one
CID 45200136
2-Fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579354
2-Fluoro-2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579365
2-Fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579366
2-Fluoro-2-(4-morpholin-4-yl-6-oxopyridazin-1-yl)acetic acid
CID 114393892
Ethyl 2-fluoro-2-(4-morpholin-4-yl-6-oxopyridazin-1-yl)acetate
CID 114393893
2-Fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetic acid
CID 114393914
Ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate
CID 114393915
2-Fluoro-2-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetic acid
CID 114393959
Ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114394071
2-[4-(2,2-Dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid
CID 114394130
Ethyl 2-fluoro-2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114394156

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid (CID 114394142) is 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid is COC1CCN(c2cnn(C(F)C(=O)O)c(=O)c2)CC1.
What is the InChIKey of 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is SLLWEXDFZRGSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4/c1-20-9-2-4-15(5-3-9)8-6-10(17)16(14-7-8)11(13)12(18)19/h6-7,9,11H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 285.28 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 114394142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).