tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one

C82H89F9N14O9 — CID 157314065

About tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one

tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one (PubChem CID 157314065) has the molecular formula C82H89F9N14O9 and a molecular weight of 1585.68 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one
• PubChem CID: 157314065
• Molecular Formula: C82H89F9N14O9
• Molecular Weight: 1585.68 g/mol
• Exact Mass: 1584.68
• IUPAC Name: tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one
• SMILES: CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C(O)CC(C)(C)C)[C@@H](C)C3)nc12.CC1CC(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCCN1C(=O)OC(C)(C)C.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)C(O)Cc1ccccc1
• InChI: InChI=1S/C28H25F4N5O3.C28H36FN5O3.C26H28F4N4O3/c1-17-15-35(11-12-36(17)27(40)24(38)13-18-5-3-2-4-6-18)26(39)23-16-37-25(33-23)21(28(30,31)32)14-22(34-37)19-7-9-20(29)10-8-19;1-17(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;1-15-12-17(6-5-11-33(15)24(36)37-25(2,3)4)22(35)21-14-34-23(31-21)19(26(28,29)30)13-20(32-34)16-7-9-18(27)10-8-16/h2-10,14,16-17,24,38H,11-13,15H2,1H3;7-10,13,16-18,24,35H,11-12,14-15H2,1-6H3;7-10,13-15,17H,5-6,11-12H2,1-4H3/t17-,24?;18-,24?;/m00./s1
• InChIKey: BDJNJBRQEXRAMY-VKKTTWJISA-N
• XLogP: 14.12
• TPSA: 258.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.68
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one?

The IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one (CID 157314065) is tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one.

What is the SMILES notation for tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one?

The canonical SMILES for tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one is CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)C(O)CC(C)(C)C)[C@@H](C)C3)nc12.CC1CC(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCCN1C(=O)OC(C)(C)C.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)C(O)Cc1ccccc1.

What is the InChIKey of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one?

The InChIKey is BDJNJBRQEXRAMY-VKKTTWJISA-N. The full InChI is InChI=1S/C28H25F4N5O3.C28H36FN5O3.C26H28F4N4O3/c1-17-15-35(11-12-36(17)27(40)24(38)13-18-5-3-2-4-6-18)26(39)23-16-37-25(33-23)21(28(30,31)32)14-22(34-37)19-7-9-20(29)10-8-19;1-17(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;1-15-12-17(6-5-11-33(15)24(36)37-25(2,3)4)22(35)21-14-34-23(31-21)19(26(28,29)30)13-20(32-34)16-7-9-18(27)10-8-16/h2-10,14,16-17,24,38H,11-13,15H2,1H3;7-10,13,16-18,24,35H,11-12,14-15H2,1-6H3;7-10,13-15,17H,5-6,11-12H2,1-4H3/t17-,24?;18-,24?;/m00./s1.

What are the key properties of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one?

tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one has a molecular weight of 1585.68 g/mol, XLogP of 14.12, 13 rotatable bonds, 2 hydrogen bond donors, and 18 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]-2-methylazepane-1-carboxylate;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;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-phenylpropan-1-one is sourced from PubChem (CID 157314065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).