6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid

C20H20FN6O2+ — CID 170152487

IUPAC6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-[n+]2cccc(CC3(F)CCNCC3)n2)nc1-c1ccncn1
InChIInChI=1S/C20H19FN6O2/c21-20(6-9-22-10-7-20)12-14-2-1-11-27(26-14)17-4-3-15(19(28)29)18(25-17)16-5-8-23-13-24-16/h1-5,8,11,13,22H,6-7,9-10,12H2/p+1
InChIKeyQTQPLEHBDXMETG-UHFFFAOYSA-O
MW395.42 g/mol
LogP1.54
Rot. Bonds5

About 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid

6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid (PubChem CID 170152487) has the molecular formula C20H20FN6O2+ and a molecular weight of 395.42 g/mol. Its IUPAC name is 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid
PubChem CID170152487
Molecular FormulaC20H20FN6O2+
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-[n+]2cccc(CC3(F)CCNCC3)n2)nc1-c1ccncn1
InChIInChI=1S/C20H19FN6O2/c21-20(6-9-22-10-7-20)12-14-2-1-11-27(26-14)17-4-3-15(19(28)29)18(25-17)16-5-8-23-13-24-16/h1-5,8,11,13,22H,6-7,9-10,12H2/p+1
InChIKeyQTQPLEHBDXMETG-UHFFFAOYSA-O
XLogP1.54
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid (CID 170152487) is 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid is O=C(O)c1ccc(-[n+]2cccc(CC3(F)CCNCC3)n2)nc1-c1ccncn1.
What is the InChIKey of 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid?
The InChIKey is QTQPLEHBDXMETG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19FN6O2/c21-20(6-9-22-10-7-20)12-14-2-1-11-27(26-14)17-4-3-15(19(28)29)18(25-17)16-5-8-23-13-24-16/h1-5,8,11,13,22H,6-7,9-10,12H2/p+1.
What are the key properties of 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid?
6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-fluoropiperidin-4-yl)methyl]pyridazin-1-ium-1-yl]-2-pyrimidin-4-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 170152487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).