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

C21H23BrFN3O6 — CID 71111303

IUPAC1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Br)cc3F)nc2C(=O)O)CC1
InChIInChI=1S/C21H23BrFN3O6/c1-21(2,3)32-20(30)25-8-6-13(7-9-25)31-16-11-17(27)26(24-18(16)19(28)29)15-5-4-12(22)10-14(15)23/h4-5,10-11,13H,6-9H2,1-3H3,(H,28,29)
InChIKeyRTAVBHINNIIZMN-UHFFFAOYSA-N
MW512.33 g/mol
LogP3.61
Rot. Bonds4

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

1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid (PubChem CID 71111303) has the molecular formula C21H23BrFN3O6 and a molecular weight of 512.33 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid
PubChem CID71111303
Molecular FormulaC21H23BrFN3O6
Molecular Weight512.33 g/mol
Exact Mass511.08
IUPAC Name1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Br)cc3F)nc2C(=O)O)CC1
InChIInChI=1S/C21H23BrFN3O6/c1-21(2,3)32-20(30)25-8-6-13(7-9-25)31-16-11-17(27)26(24-18(16)19(28)29)15-5-4-12(22)10-14(15)23/h4-5,10-11,13H,6-9H2,1-3H3,(H,28,29)
InChIKeyRTAVBHINNIIZMN-UHFFFAOYSA-N
XLogP3.61
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid with MolForge

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Related Compounds

2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 164537670
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 44621657
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
5-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 70270977
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid (CID 71111303) is 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Br)cc3F)nc2C(=O)O)CC1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid?
The InChIKey is RTAVBHINNIIZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O6/c1-21(2,3)32-20(30)25-8-6-13(7-9-25)31-16-11-17(27)26(24-18(16)19(28)29)15-5-4-12(22)10-14(15)23/h4-5,10-11,13H,6-9H2,1-3H3,(H,28,29).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid?
1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid has a molecular weight of 512.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 71111303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).