1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

C28H36FN5O3 — CID 123427221

IUPAC1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
SMILESCC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C(O)CC(C)(C)C)CC3C)nc12
InChIInChI=1S/C28H36FN5O3/c1-17(2)21-13-22(19-7-9-20(29)10-8-19)31-34-16-23(30-25(21)34)26(36)33-12-11-32(15-18(33)3)27(37)24(35)14-28(4,5)6/h7-10,13,16-18,24,35H,11-12,14-15H2,1-6H3
InChIKeyJUIOZEOPPGMKOS-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.13
Rot. Bonds5

About 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (PubChem CID 123427221) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
PubChem CID123427221
Molecular FormulaC28H36FN5O3
Molecular Weight509.63 g/mol
Exact Mass509.28
IUPAC Name1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
SMILESCC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C(O)CC(C)(C)C)CC3C)nc12
InChIInChI=1S/C28H36FN5O3/c1-17(2)21-13-22(19-7-9-20(29)10-8-19)31-34-16-23(30-25(21)34)26(36)33-12-11-32(15-18(33)3)27(37)24(35)14-28(4,5)6/h7-10,13,16-18,24,35H,11-12,14-15H2,1-6H3
InChIKeyJUIOZEOPPGMKOS-UHFFFAOYSA-N
XLogP4.13
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one with MolForge

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Related Compounds

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-pentanoic acid
CID 15958166
4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one
CID 117977934
(6-Methylimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl) piperidin-1-yl)methanone
CID 81689710
Imidazo[1,2-b]pyridazin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 117606943
(6-Cyclopropylimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117607518
(6-(Pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl) methanone
CID 117607520
4-[[8-(1,1-Dimethylethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]carbonyl]-3,3-dimethyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester
CID 117977940
Tert-butyl 4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 117978042
(6-Morpholinoimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872295
1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazine
CID 117978132
N-(2-Cyclohexyl-1-cyclohexylmethyl-2-hydroxy-ethyl)-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-acetamide
CID 44314498
4-[4-[6-(4-Fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoic acid
CID 155534488

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (CID 123427221) is 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C(O)CC(C)(C)C)CC3C)nc12.
What is the InChIKey of 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
The InChIKey is JUIOZEOPPGMKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O3/c1-17(2)21-13-22(19-7-9-20(29)10-8-19)31-34-16-23(30-25(21)34)26(36)33-12-11-32(15-18(33)3)27(37)24(35)14-28(4,5)6/h7-10,13,16-18,24,35H,11-12,14-15H2,1-6H3.
What are the key properties of 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one has a molecular weight of 509.63 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is sourced from PubChem (CID 123427221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).