2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

C25H27F4N5O3 — CID 123231964

IUPAC2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCC(C)(C)C
InChIInChI=1S/C25H27F4N5O3/c1-15-12-32(9-10-33(15)23(36)37-14-24(2,3)4)22(35)20-13-34-21(30-20)18(25(27,28)29)11-19(31-34)16-5-7-17(26)8-6-16/h5-8,11,13,15H,9-10,12,14H2,1-4H3
InChIKeyCIVYPDQRYGUTET-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.88
Rot. Bonds3

About 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 123231964) has the molecular formula C25H27F4N5O3 and a molecular weight of 521.52 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID123231964
Molecular FormulaC25H27F4N5O3
Molecular Weight521.52 g/mol
Exact Mass521.21
IUPAC Name2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCC(C)(C)C
InChIInChI=1S/C25H27F4N5O3/c1-15-12-32(9-10-33(15)23(36)37-14-24(2,3)4)22(35)20-13-34-21(30-20)18(25(27,28)29)11-19(31-34)16-5-7-17(26)8-6-16/h5-8,11,13,15H,9-10,12,14H2,1-4H3
InChIKeyCIVYPDQRYGUTET-UHFFFAOYSA-N
XLogP4.88
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]pent-4-yn-1-one
CID 123689783
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-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 123386689
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
6-phenyl-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid
CID 68742881
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
(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-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]-(2-methylpiperazin-1-yl)methanone
CID 123958356
[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 170984602
tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone
CID 157293439
[1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 123814480

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (CID 123231964) is 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is CC1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is CIVYPDQRYGUTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O3/c1-15-12-32(9-10-33(15)23(36)37-14-24(2,3)4)22(35)20-13-34-21(30-20)18(25(27,28)29)11-19(31-34)16-5-7-17(26)8-6-16/h5-8,11,13,15H,9-10,12,14H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 521.52 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123231964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).