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

C22H18BrFN6O4 — CID 44621090

IUPACmethyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(C#N)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C22H18BrFN6O4/c1-33-21(32)20-18(9-19(31)30(28-20)15-3-2-13(10-25)17(24)8-15)34-16-4-6-29(7-5-16)22-26-11-14(23)12-27-22/h2-3,8-9,11-12,16H,4-7H2,1H3
InChIKeyXHLFLSLERBBNAO-UHFFFAOYSA-N
MW529.33 g/mol
LogP2.63
Rot. Bonds5

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

methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 44621090) has the molecular formula C22H18BrFN6O4 and a molecular weight of 529.33 g/mol. Its IUPAC name is methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID44621090
Molecular FormulaC22H18BrFN6O4
Molecular Weight529.33 g/mol
Exact Mass528.06
IUPAC Namemethyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(C#N)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C22H18BrFN6O4/c1-33-21(32)20-18(9-19(31)30(28-20)15-3-2-13(10-25)17(24)8-15)34-16-4-6-29(7-5-16)22-26-11-14(23)12-27-22/h2-3,8-9,11-12,16H,4-7H2,1H3
InChIKeyXHLFLSLERBBNAO-UHFFFAOYSA-N
XLogP2.63
TPSA123.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 44621178
1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
CID 163918464
1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
CID 58483085
1-(4-cyano-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
CID 67447026
5-bromo-2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrimidine
CID 68820780
1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
CID 67447366
4-[5-chloro-4-[[(5R)-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
CID 66837680
propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 58483093
4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
CID 143928251
5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one
CID 91388652
2,5-difluoro-4-[2-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1H-pyridin-3-yl]benzonitrile
CID 68725826
2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 171997060

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 44621090) is methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccc(C#N)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is XHLFLSLERBBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN6O4/c1-33-21(32)20-18(9-19(31)30(28-20)15-3-2-13(10-25)17(24)8-15)34-16-4-6-29(7-5-16)22-26-11-14(23)12-27-22/h2-3,8-9,11-12,16H,4-7H2,1H3.
What are the key properties of methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate?
methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 529.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 44621090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).