tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone

C45H46F8N10O4 — CID 157422371

IUPACtert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)C(C)(C)C1.CC1(C)CNCCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C25H27F4N5O3.C20H19F4N5O/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;1-19(2)11-25-7-8-28(19)18(30)16-10-29-17(26-16)14(20(22,23)24)9-15(27-29)12-3-5-13(21)6-4-12/h6-9,12-13H,10-11,14H2,1-5H3;3-6,9-10,25H,7-8,11H2,1-2H3
InChIKeyBPOGCEKKYKFBEF-UHFFFAOYSA-N
MW942.91 g/mol
LogP8.40
Rot. Bonds4

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

tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone (PubChem CID 157422371) has the molecular formula C45H46F8N10O4 and a molecular weight of 942.91 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;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone
PubChem CID157422371
Molecular FormulaC45H46F8N10O4
Molecular Weight942.91 g/mol
Exact Mass942.36
IUPAC Nametert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)C(C)(C)C1.CC1(C)CNCCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C25H27F4N5O3.C20H19F4N5O/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;1-19(2)11-25-7-8-28(19)18(30)16-10-29-17(26-16)14(20(22,23)24)9-15(27-29)12-3-5-13(21)6-4-12/h6-9,12-13H,10-11,14H2,1-5H3;3-6,9-10,25H,7-8,11H2,1-2H3
InChIKeyBPOGCEKKYKFBEF-UHFFFAOYSA-N
XLogP8.40
TPSA142.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.91
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

6-[3-(2,2-Difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
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4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one
CID 117977934
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624602
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
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 75593277
2,6-difluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropanoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 75593328
N-(6-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 76282323
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((6-hydroxypyridin-3-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 76282325
N-(6-(1-(1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 76282562
N-(6-(5-(4-(2-Aminoacetyl)piperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 76684364
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684452

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;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone?
The IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone (CID 157422371) is tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone.
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;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone?
The canonical SMILES for tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)C(C)(C)C1.CC1(C)CNCCN1C(=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;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone?
The InChIKey is BPOGCEKKYKFBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O3.C20H19F4N5O/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;1-19(2)11-25-7-8-28(19)18(30)16-10-29-17(26-16)14(20(22,23)24)9-15(27-29)12-3-5-13(21)6-4-12/h6-9,12-13H,10-11,14H2,1-5H3;3-6,9-10,25H,7-8,11H2,1-2H3.
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;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone?
tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone has a molecular weight of 942.91 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]methanone is sourced from PubChem (CID 157422371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).