methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate

C22H25BrFN3O6 — CID 67072782

IUPACmethyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate
SMILESCOC(=O)c1n[nH]c(=O)c(-c2ccc(Br)c(F)c2)c1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H25BrFN3O6/c1-22(2,3)33-21(30)27-9-7-13(8-10-27)32-18-16(12-5-6-14(23)15(24)11-12)19(28)26-25-17(18)20(29)31-4/h5-6,11,13H,7-10H2,1-4H3,(H,26,28)
InChIKeyPYHOBIUKGRQZDR-UHFFFAOYSA-N
MW526.36 g/mol
LogP3.90
Rot. Bonds4

About methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate

methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate (PubChem CID 67072782) has the molecular formula C22H25BrFN3O6 and a molecular weight of 526.36 g/mol. Its IUPAC name is methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate
PubChem CID67072782
Molecular FormulaC22H25BrFN3O6
Molecular Weight526.36 g/mol
Exact Mass525.09
IUPAC Namemethyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate
SMILESCOC(=O)c1n[nH]c(=O)c(-c2ccc(Br)c(F)c2)c1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H25BrFN3O6/c1-22(2,3)33-21(30)27-9-7-13(8-10-27)32-18-16(12-5-6-14(23)15(24)11-12)19(28)26-25-17(18)20(29)31-4/h5-6,11,13H,7-10H2,1-4H3,(H,26,28)
InChIKeyPYHOBIUKGRQZDR-UHFFFAOYSA-N
XLogP3.90
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate
CID 67072628
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-(7-bromoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 68755012
tert-butyl 5-(4-bromo-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170717033
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 130367043
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate?
The IUPAC name of methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate (CID 67072782) is methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate is COC(=O)c1n[nH]c(=O)c(-c2ccc(Br)c(F)c2)c1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate?
The InChIKey is PYHOBIUKGRQZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN3O6/c1-22(2,3)33-21(30)27-9-7-13(8-10-27)32-18-16(12-5-6-14(23)15(24)11-12)19(28)26-25-17(18)20(29)31-4/h5-6,11,13H,7-10H2,1-4H3,(H,26,28).
What are the key properties of methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate?
methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate has a molecular weight of 526.36 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 67072782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).