8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone

C30H37F4N5O3 — CID 144817833

IUPAC8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C=O)nc12.CN1CCN(C(=O)C2CC(O)(C(F)(F)F)C2)CC1(C)C
InChIInChI=1S/C17H16FN3O.C13H21F3N2O2/c1-17(2,3)14-8-15(11-4-6-12(18)7-5-11)20-21-9-13(10-22)19-16(14)21;1-11(2)8-18(5-4-17(11)3)10(19)9-6-12(20,7-9)13(14,15)16/h4-10H,1-3H3;9,20H,4-8H2,1-3H3
InChIKeyCHZOLDIUMPJDTG-UHFFFAOYSA-N
MW591.65 g/mol
LogP4.89
Rot. Bonds3

About 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone

8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 144817833) has the molecular formula C30H37F4N5O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
PubChem CID144817833
Molecular FormulaC30H37F4N5O3
Molecular Weight591.65 g/mol
Exact Mass591.28
IUPAC Name8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C=O)nc12.CN1CCN(C(=O)C2CC(O)(C(F)(F)F)C2)CC1(C)C
InChIInChI=1S/C17H16FN3O.C13H21F3N2O2/c1-17(2,3)14-8-15(11-4-6-12(18)7-5-11)20-21-9-13(10-22)19-16(14)21;1-11(2)8-18(5-4-17(11)3)10(19)9-6-12(20,7-9)13(14,15)16/h4-10H,1-3H3;9,20H,4-8H2,1-3H3
InChIKeyCHZOLDIUMPJDTG-UHFFFAOYSA-N
XLogP4.89
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;1-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 144817753
8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid
CID 144817566
8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817471
[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
6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate
CID 144817552
6-(4-fluorophenyl)-8-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazine-2-carbaldehyde
CID 144817332
[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817834
N-amino-N',3,3,4-tetramethyl-2-oxopiperazine-1-carboximidamide;8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde
CID 144817129
[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone
CID 144817724
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
6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817831
8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde
CID 144817546

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 144817833) is 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone is CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C=O)nc12.CN1CCN(C(=O)C2CC(O)(C(F)(F)F)C2)CC1(C)C.
What is the InChIKey of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is CHZOLDIUMPJDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O.C13H21F3N2O2/c1-17(2,3)14-8-15(11-4-6-12(18)7-5-11)20-21-9-13(10-22)19-16(14)21;1-11(2)8-18(5-4-17(11)3)10(19)9-6-12(20,7-9)13(14,15)16/h4-10H,1-3H3;9,20H,4-8H2,1-3H3.
What are the key properties of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone?
8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 591.65 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 144817833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).