1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one

C24H30FN7O — CID 20903732

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
SMILESCC1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5F)CC4)n3n2)CC1
InChIInChI=1S/C24H30FN7O/c1-18-10-12-30(13-11-18)23-7-6-21-26-27-22(32(21)28-23)8-9-24(33)31-16-14-29(15-17-31)20-5-3-2-4-19(20)25/h2-7,18H,8-17H2,1H3
InChIKeyWMIHXACYTOMOLG-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.78
Rot. Bonds5

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one (PubChem CID 20903732) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
PubChem CID20903732
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
SMILESCC1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5F)CC4)n3n2)CC1
InChIInChI=1S/C24H30FN7O/c1-18-10-12-30(13-11-18)23-7-6-21-26-27-22(32(21)28-23)8-9-24(33)31-16-14-29(15-17-31)20-5-3-2-4-19(20)25/h2-7,18H,8-17H2,1H3
InChIKeyWMIHXACYTOMOLG-UHFFFAOYSA-N
XLogP2.78
TPSA69.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one (CID 20903732) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one is CC1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5F)CC4)n3n2)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?
The InChIKey is WMIHXACYTOMOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-18-10-12-30(13-11-18)23-7-6-21-26-27-22(32(21)28-23)8-9-24(33)31-16-14-29(15-17-31)20-5-3-2-4-19(20)25/h2-7,18H,8-17H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one has a molecular weight of 451.55 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one is sourced from PubChem (CID 20903732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).