4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile

C21H15BrFN7O2 — CID 44621089

IUPAC4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(Br)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C21H15BrFN7O2/c22-14-11-26-21(27-12-14)29-5-3-16(4-6-29)32-19-8-20(31)30(28-18(19)10-25)15-2-1-13(9-24)17(23)7-15/h1-2,7-8,11-12,16H,3-6H2
InChIKeyKMSLMPXQCNNBIW-UHFFFAOYSA-N
MW496.30 g/mol
LogP2.72
Rot. Bonds4

About 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile

4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile (PubChem CID 44621089) has the molecular formula C21H15BrFN7O2 and a molecular weight of 496.30 g/mol. Its IUPAC name is 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile
PubChem CID44621089
Molecular FormulaC21H15BrFN7O2
Molecular Weight496.30 g/mol
Exact Mass495.05
IUPAC Name4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(Br)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C21H15BrFN7O2/c22-14-11-26-21(27-12-14)29-5-3-16(4-6-29)32-19-8-20(31)30(28-18(19)10-25)15-2-1-13(9-24)17(23)7-15/h1-2,7-8,11-12,16H,3-6H2
InChIKeyKMSLMPXQCNNBIW-UHFFFAOYSA-N
XLogP2.72
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile (CID 44621089) is 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile is N#Cc1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(Br)cn4)CC3)cc2=O)cc1F.
What is the InChIKey of 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile?
The InChIKey is KMSLMPXQCNNBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN7O2/c22-14-11-26-21(27-12-14)29-5-3-16(4-6-29)32-19-8-20(31)30(28-18(19)10-25)15-2-1-13(9-24)17(23)7-15/h1-2,7-8,11-12,16H,3-6H2.
What are the key properties of 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile?
4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile has a molecular weight of 496.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 44621089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).