tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

C21H24BrFN4O5 — CID 67445269

IUPACtert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Br)cc3F)nc2C(N)=O)CC1
InChIInChI=1S/C21H24BrFN4O5/c1-21(2,3)32-20(30)26-8-6-13(7-9-26)31-16-11-17(28)27(25-18(16)19(24)29)15-5-4-12(22)10-14(15)23/h4-5,10-11,13H,6-9H2,1-3H3,(H2,24,29)
InChIKeyFRJZHSVLHDGFLU-UHFFFAOYSA-N
MW511.35 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 67445269) has the molecular formula C21H24BrFN4O5 and a molecular weight of 511.35 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
PubChem CID67445269
Molecular FormulaC21H24BrFN4O5
Molecular Weight511.35 g/mol
Exact Mass510.09
IUPAC Nametert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Br)cc3F)nc2C(N)=O)CC1
InChIInChI=1S/C21H24BrFN4O5/c1-21(2,3)32-20(30)26-8-6-13(7-9-26)31-16-11-17(28)27(25-18(16)19(24)29)15-5-4-12(22)10-14(15)23/h4-5,10-11,13H,6-9H2,1-3H3,(H2,24,29)
InChIKeyFRJZHSVLHDGFLU-UHFFFAOYSA-N
XLogP3.01
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

Ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxo-1,6-dihydropyridazine-3-carbonyl]piperazine-1-carboxylate
CID 8556714
Methyl 1-(4-bromo-3-fluorophenyl)-4-(1-(tert-butoxycarbonyl)piperidin-4-yloxy)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 44621091
Methyl 1-(4-bromo-2-fluorophenyl)-4-(1-(tert-butoxycarbonyl)piperidin-4-yloxy)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 44621138
Tert-butyl 4-(1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxo-1,6-dihydropyridazin-4-yloxy)piperidine-1-carboxylate
CID 44621139
Tert-butyl 4-(1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxo-1,6-dihydropyridazin-4-yloxy)piperidine-1-carboxylate
CID 44621140
Tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 58483095
Methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate
CID 58483099
1-(4-Bromo-2-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile
CID 67444487
tert-Butyl 4-(1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxo-1,6-dihydropyridazin-4-yloxy)piperidine-1-carboxylate
CID 67444873
4-[1-(4-Bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
CID 67445350
1-(4-Bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile
CID 67446020
4-[1-(4-Bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
CID 67446897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (CID 67445269) is tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Br)cc3F)nc2C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is FRJZHSVLHDGFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN4O5/c1-21(2,3)32-20(30)26-8-6-13(7-9-26)31-16-11-17(28)27(25-18(16)19(24)29)15-5-4-12(22)10-14(15)23/h4-5,10-11,13H,6-9H2,1-3H3,(H2,24,29).
What are the key properties of tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 511.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-bromo-2-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67445269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).