2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile

C21H17FN6O2 — CID 55634977

IUPAC2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C21H17FN6O2/c22-16-1-3-17(4-2-16)28-20(29)6-5-18(25-28)21(30)27-11-9-26(10-12-27)19-13-15(14-23)7-8-24-19/h1-8,13H,9-12H2
InChIKeyXFFOCXRDLVCXHJ-UHFFFAOYSA-N
MW404.41 g/mol
LogP1.60
Rot. Bonds3

About 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 55634977) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID55634977
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C21H17FN6O2/c22-16-1-3-17(4-2-16)28-20(29)6-5-18(25-28)21(30)27-11-9-26(10-12-27)19-13-15(14-23)7-8-24-19/h1-8,13H,9-12H2
InChIKeyXFFOCXRDLVCXHJ-UHFFFAOYSA-N
XLogP1.60
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 24699773
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 167778065
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
6-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)pyridazin-3-one
CID 53081727
2-(4-fluorophenyl)-6-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]pyridazin-3-one
CID 55630322
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38102543
6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 124589320
[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109173653
2-(4-fluorophenyl)-6-[(3S)-3-(methylamino)piperidine-1-carbonyl]pyridazin-3-one
CID 124574819
2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 119112234
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695620
6-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(4-fluorophenyl)pyridazin-3-one
CID 53081698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 55634977) is 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(C(=O)c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is XFFOCXRDLVCXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c22-16-1-3-17(4-2-16)28-20(29)6-5-18(25-28)21(30)27-11-9-26(10-12-27)19-13-15(14-23)7-8-24-19/h1-8,13H,9-12H2.
What are the key properties of 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 404.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 55634977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).