(2R)-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

C28H36FN5O3 — CID 117991201

IUPAC(2R)-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
SMILESC[C@H]1CN(CCN1C(=O)[C@@H](CC(C)(C)C)O)C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)F)C(C)C
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)32-11-12-33(18(3)15-32)27(37)24(35)14-28(4,5)6/h7-10,13,16-18,24,35H,11-12,14-15H2,1-6H3/t18-,24+/m0/s1
InChIKeyDBPOZTWIDOKOKH-MHECFPHRSA-N
MW509.60 g/mol
LogP4.20
Rot. Bonds6

About (2R)-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

(2R)-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 (PubChem CID 117991201) has the molecular formula C28H36FN5O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is (2R)-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.

Molecular Properties

Compound Name(2R)-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
PubChem CID117991201
Molecular FormulaC28H36FN5O3
Molecular Weight509.60 g/mol
Exact Mass509.28
IUPAC Name(2R)-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
SMILESC[C@H]1CN(CCN1C(=O)[C@@H](CC(C)(C)C)O)C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)F)C(C)C
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)32-11-12-33(18(3)15-32)27(37)24(35)14-28(4,5)6/h7-10,13,16-18,24,35H,11-12,14-15H2,1-6H3/t18-,24+/m0/s1
InChIKeyDBPOZTWIDOKOKH-MHECFPHRSA-N
XLogP4.20
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity812

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-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 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 (2R)-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?
The IUPAC name of (2R)-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 117991201) is (2R)-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.
What is the SMILES notation for (2R)-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?
The canonical SMILES for (2R)-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 is C[C@H]1CN(CCN1C(=O)[C@@H](CC(C)(C)C)O)C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)F)C(C)C.
What is the InChIKey of (2R)-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?
The InChIKey is DBPOZTWIDOKOKH-MHECFPHRSA-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)32-11-12-33(18(3)15-32)27(37)24(35)14-28(4,5)6/h7-10,13,16-18,24,35H,11-12,14-15H2,1-6H3/t18-,24+/m0/s1.
What are the key properties of (2R)-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?
(2R)-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 has a molecular weight of 509.60 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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 is sourced from PubChem (CID 117991201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).