tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid

C39H34F8N8O5 — CID 157229626

IUPACtert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)C(C)(C)C1.O=C(O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C25H27F4N5O3.C14H7F4N3O2/c1-23(2,3)37-22(36)32-10-11-33(24(4,5)14-32)21(35)19-13-34-20(30-19)17(25(27,28)29)12-18(31-34)15-6-8-16(26)9-7-15;15-8-3-1-7(2-4-8)10-5-9(14(16,17)18)12-19-11(13(22)23)6-21(12)20-10/h6-9,12-13H,10-11,14H2,1-5H3;1-6H,(H,22,23)
InChIKeyATYJAWQEVVLTQG-UHFFFAOYSA-N
MW846.74 g/mol
LogP8.28
Rot. Bonds4

About tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid

tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid (PubChem CID 157229626) has the molecular formula C39H34F8N8O5 and a molecular weight of 846.74 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid
PubChem CID157229626
Molecular FormulaC39H34F8N8O5
Molecular Weight846.74 g/mol
Exact Mass846.25
IUPAC Nametert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)C(C)(C)C1.O=C(O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C25H27F4N5O3.C14H7F4N3O2/c1-23(2,3)37-22(36)32-10-11-33(24(4,5)14-32)21(35)19-13-34-20(30-19)17(25(27,28)29)12-18(31-34)15-6-8-16(26)9-7-15;15-8-3-1-7(2-4-8)10-5-9(14(16,17)18)12-19-11(13(22)23)6-21(12)20-10/h6-9,12-13H,10-11,14H2,1-5H3;1-6H,(H,22,23)
InChIKeyATYJAWQEVVLTQG-UHFFFAOYSA-N
XLogP8.28
TPSA147.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.74
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid with MolForge

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Related Compounds

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
4-[4-[6,8-Bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 117990884
US11597728, Example 246
CID 168058601
US9981944, Example 73
CID 122478389
US11247989, Example 50
CID 132168888
[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-hydroxy-4-(pyrrolo[2,3-c]pyridin-1-ylmethyl)piperidin-1-yl]methanone
CID 92425526
6-[3-(2,4-Difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 22031141
6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 22031339
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
CID 66684546
6-[2-(3-Fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
CID 66684590
6-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
CID 66684622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid?
The IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid (CID 157229626) is tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid?
The canonical SMILES for tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)C(C)(C)C1.O=C(O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1.
What is the InChIKey of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid?
The InChIKey is ATYJAWQEVVLTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O3.C14H7F4N3O2/c1-23(2,3)37-22(36)32-10-11-33(24(4,5)14-32)21(35)19-13-34-20(30-19)17(25(27,28)29)12-18(31-34)15-6-8-16(26)9-7-15;15-8-3-1-7(2-4-8)10-5-9(14(16,17)18)12-19-11(13(22)23)6-21(12)20-10/h6-9,12-13H,10-11,14H2,1-5H3;1-6H,(H,22,23).
What are the key properties of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid?
tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid has a molecular weight of 846.74 g/mol, XLogP of 8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid is sourced from PubChem (CID 157229626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).