[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone

C113H122F6N26O8 — CID 158455957

IUPAC[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone
SMILESCC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)=CC1.Cc1ccc(-c2cc(C(C)C)c3nc(C(=O)N4CCN(C(=O)c5ccccn5)CC4(C)C)cn3n2)cc1F.Cc1ccc(-c2cc(C(C)C)c3nc(C(=O)N4CCN(C(=O)c5ccn[nH]5)CC4(C)C)cn3n2)cc1F.Cc1ccc(-c2cc(C(C)C)c3nc(C(=O)N4CCN(C(=O)c5ncccn5)CC4(C)C)cn3n2)cc1F
InChIInChI=1S/C29H31F3N6O2.C29H31FN6O2.C28H30FN7O2.C27H30FN7O2/c1-17(2)21-14-23(19-7-9-20(10-8-19)29(30,31)32)35-38-15-24(34-25(21)38)27(40)37-13-12-36(16-28(37,4)5)26(39)22-11-6-18(3)33-22;1-18(2)21-15-24(20-10-9-19(3)22(30)14-20)33-36-16-25(32-26(21)36)28(38)35-13-12-34(17-29(35,4)5)27(37)23-8-6-7-11-31-23;1-17(2)20-14-22(19-8-7-18(3)21(29)13-19)33-36-15-23(32-25(20)36)26(37)35-12-11-34(16-28(35,4)5)27(38)24-30-9-6-10-31-24;1-16(2)19-13-22(18-7-6-17(3)20(28)12-18)32-35-14-23(30-24(19)35)26(37)34-11-10-33(15-27(34,4)5)25(36)21-8-9-29-31-21/h7-11,14-15,17H,6,12-13,16H2,1-5H3;6-11,14-16,18H,12-13,17H2,1-5H3;6-10,13-15,17H,11-12,16H2,1-5H3;6-9,12-14,16H,10-11,15H2,1-5H3,(H,29,31)
InChIKeyHEOLZROIPZKHTL-UHFFFAOYSA-N
MW2086.38 g/mol
LogP18.29
Rot. Bonds16

About [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone

[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 158455957) has the molecular formula C113H122F6N26O8 and a molecular weight of 2086.38 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]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-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]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID158455957
Molecular FormulaC113H122F6N26O8
Molecular Weight2086.38 g/mol
Exact Mass2084.98
IUPAC Name[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone
SMILESCC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)=CC1.Cc1ccc(-c2cc(C(C)C)c3nc(C(=O)N4CCN(C(=O)c5ccccn5)CC4(C)C)cn3n2)cc1F.Cc1ccc(-c2cc(C(C)C)c3nc(C(=O)N4CCN(C(=O)c5ccn[nH]5)CC4(C)C)cn3n2)cc1F.Cc1ccc(-c2cc(C(C)C)c3nc(C(=O)N4CCN(C(=O)c5ncccn5)CC4(C)C)cn3n2)cc1F
InChIInChI=1S/C29H31F3N6O2.C29H31FN6O2.C28H30FN7O2.C27H30FN7O2/c1-17(2)21-14-23(19-7-9-20(10-8-19)29(30,31)32)35-38-15-24(34-25(21)38)27(40)37-13-12-36(16-28(37,4)5)26(39)22-11-6-18(3)33-22;1-18(2)21-15-24(20-10-9-19(3)22(30)14-20)33-36-16-25(32-26(21)36)28(38)35-13-12-34(17-29(35,4)5)27(37)23-8-6-7-11-31-23;1-17(2)20-14-22(19-8-7-18(3)21(29)13-19)33-36-15-23(32-25(20)36)26(37)35-12-11-34(16-28(35,4)5)27(38)24-30-9-6-10-31-24;1-16(2)19-13-22(18-7-6-17(3)20(28)12-18)32-35-14-23(30-24(19)35)26(37)34-11-10-33(15-27(34,4)5)25(36)21-8-9-29-31-21/h7-11,14-15,17H,6,12-13,16H2,1-5H3;6-11,14-16,18H,12-13,17H2,1-5H3;6-10,13-15,17H,11-12,16H2,1-5H3;6-9,12-14,16H,10-11,15H2,1-5H3,(H,29,31)
InChIKeyHEOLZROIPZKHTL-UHFFFAOYSA-N
XLogP18.29
TPSA362.95 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms153
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.38
LogP ≤ 518.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Analyze [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone with MolForge

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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]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-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]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone (CID 158455957) is [3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-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]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-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]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone is CC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)=CC1.Cc1ccc(-c2cc(C(C)C)c3nc(C(=O)N4CCN(C(=O)c5ccccn5)CC4(C)C)cn3n2)cc1F.Cc1ccc(-c2cc(C(C)C)c3nc(C(=O)N4CCN(C(=O)c5ccn[nH]5)CC4(C)C)cn3n2)cc1F.Cc1ccc(-c2cc(C(C)C)c3nc(C(=O)N4CCN(C(=O)c5ncccn5)CC4(C)C)cn3n2)cc1F.
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]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is HEOLZROIPZKHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2.C29H31FN6O2.C28H30FN7O2.C27H30FN7O2/c1-17(2)21-14-23(19-7-9-20(10-8-19)29(30,31)32)35-38-15-24(34-25(21)38)27(40)37-13-12-36(16-28(37,4)5)26(39)22-11-6-18(3)33-22;1-18(2)21-15-24(20-10-9-19(3)22(30)14-20)33-36-16-25(32-26(21)36)28(38)35-13-12-34(17-29(35,4)5)27(37)23-8-6-7-11-31-23;1-17(2)20-14-22(19-8-7-18(3)21(29)13-19)33-36-15-23(32-25(20)36)26(37)35-12-11-34(16-28(35,4)5)27(38)24-30-9-6-10-31-24;1-16(2)19-13-22(18-7-6-17(3)20(28)12-18)32-35-14-23(30-24(19)35)26(37)34-11-10-33(15-27(34,4)5)25(36)21-8-9-29-31-21/h7-11,14-15,17H,6,12-13,16H2,1-5H3;6-11,14-16,18H,12-13,17H2,1-5H3;6-10,13-15,17H,11-12,16H2,1-5H3;6-9,12-14,16H,10-11,15H2,1-5H3,(H,29,31).
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]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone?
[3,3-dimethyl-4-[8-propan-2-yl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]piperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 2086.38 g/mol, XLogP of 18.29, 16 rotatable bonds, 1 hydrogen bond donors, and 25 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]-(2-methyl-3H-pyrrol-5-yl)methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[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;[4-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 158455957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).