[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone

C84H87F12N19O7 — CID 158520444

IUPAC[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CC(O)(C(F)(F)F)C4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccncn4)CC3(C)C)nc12
InChIInChI=1S/C29H31F6N5O3.C28H28F3N7O2.C27H28F3N7O2/c1-16(2)20-11-21(17-5-7-19(8-6-17)28(30,31)32)37-40-14-22(36-23(20)40)25(42)39-10-9-38(15-26(39,3)4)24(41)18-12-27(43,13-18)29(33,34)35;1-17(2)20-13-22(18-5-7-19(8-6-18)28(29,30)31)35-38-14-23(34-24(20)38)26(40)37-12-11-36(15-27(37,3)4)25(39)21-9-10-32-16-33-21;1-16(2)19-13-21(17-5-7-18(8-6-17)27(28,29)30)34-37-14-22(32-23(19)37)25(39)36-12-11-35(15-26(36,3)4)24(38)20-9-10-31-33-20/h5-8,11,14,16,18,43H,9-10,12-13,15H2,1-4H3;5-10,13-14,16-17H,11-12,15H2,1-4H3;5-10,13-14,16H,11-12,15H2,1-4H3,(H,31,33)
InChIKeyHMDOHPCFXKLUAT-UHFFFAOYSA-N
MW1702.72 g/mol
LogP14.65
Rot. Bonds12

About [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone

[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 158520444) has the molecular formula C84H87F12N19O7 and a molecular weight of 1702.72 g/mol. Its IUPAC name is [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone
PubChem CID158520444
Molecular FormulaC84H87F12N19O7
Molecular Weight1702.72 g/mol
Exact Mass1701.68
IUPAC Name[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CC(O)(C(F)(F)F)C4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccncn4)CC3(C)C)nc12
InChIInChI=1S/C29H31F6N5O3.C28H28F3N7O2.C27H28F3N7O2/c1-16(2)20-11-21(17-5-7-19(8-6-17)28(30,31)32)37-40-14-22(36-23(20)40)25(42)39-10-9-38(15-26(39,3)4)24(41)18-12-27(43,13-18)29(33,34)35;1-17(2)20-13-22(18-5-7-19(8-6-18)28(29,30)31)35-38-14-23(34-24(20)38)26(40)37-12-11-36(15-27(37,3)4)25(39)21-9-10-32-16-33-21;1-16(2)19-13-21(17-5-7-18(8-6-17)27(28,29)30)34-37-14-22(32-23(19)37)25(39)36-12-11-35(15-26(36,3)4)24(38)20-9-10-31-33-20/h5-8,11,14,16,18,43H,9-10,12-13,15H2,1-4H3;5-10,13-14,16-17H,11-12,15H2,1-4H3;5-10,13-14,16H,11-12,15H2,1-4H3,(H,31,33)
InChIKeyHMDOHPCFXKLUAT-UHFFFAOYSA-N
XLogP14.65
TPSA287.12 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.72
LogP ≤ 514.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)pyridin-3-yl]-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 87343723
1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 89287447
3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91231290
[4-[8-tert-butyl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 117990739
[4-[8-tert-butyl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 117990761
[4-[6-(4-fluorophenyl)-8-(2-fluoropropan-2-yl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 117990775
[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 117990868
[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 117990876
[4-[6-[4-(difluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 117990944
[4-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 117990971
[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 117990993
[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 117991010

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone (CID 158520444) is [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone is CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CC(O)(C(F)(F)F)C4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccncn4)CC3(C)C)nc12.
What is the InChIKey of [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is HMDOHPCFXKLUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N5O3.C28H28F3N7O2.C27H28F3N7O2/c1-16(2)20-11-21(17-5-7-19(8-6-17)28(30,31)32)37-40-14-22(36-23(20)40)25(42)39-10-9-38(15-26(39,3)4)24(41)18-12-27(43,13-18)29(33,34)35;1-17(2)20-13-22(18-5-7-19(8-6-18)28(29,30)31)35-38-14-23(34-24(20)38)26(40)37-12-11-36(15-27(37,3)4)25(39)21-9-10-32-16-33-21;1-16(2)19-13-21(17-5-7-18(8-6-17)27(28,29)30)34-37-14-22(32-23(19)37)25(39)36-12-11-35(15-26(36,3)4)24(38)20-9-10-31-33-20/h5-8,11,14,16,18,43H,9-10,12-13,15H2,1-4H3;5-10,13-14,16-17H,11-12,15H2,1-4H3;5-10,13-14,16H,11-12,15H2,1-4H3,(H,31,33).
What are the key properties of [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone?
[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 1702.72 g/mol, XLogP of 14.65, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 158520444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).