2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one

C27H21F4N5O3 — CID 123422117

IUPAC2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILESO=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCN2C(=O)C(Cc3ccccc3)OC2C1
InChIInChI=1S/C27H21F4N5O3/c28-18-8-6-17(7-9-18)20-13-19(27(29,30)31)24-32-21(14-36(24)33-20)25(37)34-10-11-35-23(15-34)39-22(26(35)38)12-16-4-2-1-3-5-16/h1-9,13-14,22-23H,10-12,15H2
InChIKeyROEFLWJTBGGULF-UHFFFAOYSA-N
MW539.49 g/mol
LogP3.81
Rot. Bonds4

About 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one

2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (PubChem CID 123422117) has the molecular formula C27H21F4N5O3 and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.

Molecular Properties

Compound Name2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
PubChem CID123422117
Molecular FormulaC27H21F4N5O3
Molecular Weight539.49 g/mol
Exact Mass539.16
IUPAC Name2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILESO=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCN2C(=O)C(Cc3ccccc3)OC2C1
InChIInChI=1S/C27H21F4N5O3/c28-18-8-6-17(7-9-18)20-13-19(27(29,30)31)24-32-21(14-36(24)33-20)25(37)34-10-11-35-23(15-34)39-22(26(35)38)12-16-4-2-1-3-5-16/h1-9,13-14,22-23H,10-12,15H2
InChIKeyROEFLWJTBGGULF-UHFFFAOYSA-N
XLogP3.81
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one with MolForge

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Related Compounds

2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 123231964
6-phenyl-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid
CID 68742881
benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;ethyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate;(2R)-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
CID 159535221
1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
CID 122646576
1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 123386689
1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one
CID 123689783
(2R)-2-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one;[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
CID 159813339
[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 170984602
methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate
CID 155355533
[4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
CID 123739603
(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126452583
[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone
CID 144817724

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The IUPAC name of 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (CID 123422117) is 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.
What is the SMILES notation for 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The canonical SMILES for 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is O=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCN2C(=O)C(Cc3ccccc3)OC2C1.
What is the InChIKey of 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The InChIKey is ROEFLWJTBGGULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O3/c28-18-8-6-17(7-9-18)20-13-19(27(29,30)31)24-32-21(14-36(24)33-20)25(37)34-10-11-35-23(15-34)39-22(26(35)38)12-16-4-2-1-3-5-16/h1-9,13-14,22-23H,10-12,15H2.
What are the key properties of 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one has a molecular weight of 539.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is sourced from PubChem (CID 123422117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).