methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate

C22H25BrFN3O6 — CID 44621138

IUPACmethyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Br)cc2F)c(=O)cc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H25BrFN3O6/c1-22(2,3)33-21(30)26-9-7-14(8-10-26)32-17-12-18(28)27(25-19(17)20(29)31-4)16-6-5-13(23)11-15(16)24/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyAFTKQMWKIBEUJR-UHFFFAOYSA-N
MW526.36 g/mol
LogP3.70
Rot. Bonds4

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

methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate (PubChem CID 44621138) has the molecular formula C22H25BrFN3O6 and a molecular weight of 526.36 g/mol. Its IUPAC name is methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate
PubChem CID44621138
Molecular FormulaC22H25BrFN3O6
Molecular Weight526.36 g/mol
Exact Mass525.09
IUPAC Namemethyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Br)cc2F)c(=O)cc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H25BrFN3O6/c1-22(2,3)33-21(30)26-9-7-14(8-10-26)32-17-12-18(28)27(25-19(17)20(29)31-4)16-6-5-13(23)11-15(16)24/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyAFTKQMWKIBEUJR-UHFFFAOYSA-N
XLogP3.70
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate 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 methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate (CID 44621138) is methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccc(Br)cc2F)c(=O)cc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate?
The InChIKey is AFTKQMWKIBEUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN3O6/c1-22(2,3)33-21(30)26-9-7-14(8-10-26)32-17-12-18(28)27(25-19(17)20(29)31-4)16-6-5-13(23)11-15(16)24/h5-6,11-12,14H,7-10H2,1-4H3.
What are the key properties of methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate?
methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate has a molecular weight of 526.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 44621138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).