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

C20H15BrClFN6O2 — CID 44621178

IUPAC1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H15BrClFN6O2/c21-15-2-1-13(7-16(15)23)29-19(30)8-18(17(9-24)27-29)31-14-3-5-28(6-4-14)20-25-10-12(22)11-26-20/h1-2,7-8,10-11,14H,3-6H2
InChIKeyFYRNKUJPCREPGA-UHFFFAOYSA-N
MW505.74 g/mol
LogP3.50
Rot. Bonds4

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

1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (PubChem CID 44621178) has the molecular formula C20H15BrClFN6O2 and a molecular weight of 505.74 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
PubChem CID44621178
Molecular FormulaC20H15BrClFN6O2
Molecular Weight505.74 g/mol
Exact Mass504.01
IUPAC Name1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H15BrClFN6O2/c21-15-2-1-13(7-16(15)23)29-19(30)8-18(17(9-24)27-29)31-14-3-5-28(6-4-14)20-25-10-12(22)11-26-20/h1-2,7-8,10-11,14H,3-6H2
InChIKeyFYRNKUJPCREPGA-UHFFFAOYSA-N
XLogP3.50
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.74
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
CID 163918464
1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
CID 67447366
1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
CID 58483085
methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 44621090
1-(4-cyano-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
CID 67447026
1-(3,4-dichlorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
CID 67446536
tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 44621657
propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 58483093
5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-ethylsulfonyl-3-fluorophenyl)pyridin-2-one
CID 58467948
5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one
CID 91388652
5-bromo-2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrimidine
CID 68820780
5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(2-fluoro-4-methylsulfonylphenyl)pyridin-2-one
CID 53477157

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (CID 44621178) is 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is N#Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The InChIKey is FYRNKUJPCREPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClFN6O2/c21-15-2-1-13(7-16(15)23)29-19(30)8-18(17(9-24)27-29)31-14-3-5-28(6-4-14)20-25-10-12(22)11-26-20/h1-2,7-8,10-11,14H,3-6H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile has a molecular weight of 505.74 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 44621178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).