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

C51H60F2N10O4 — CID 157293439

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

tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone (PubChem CID 157293439) has the molecular formula C51H60F2N10O4 and a molecular weight of 915.10 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone
• PubChem CID: 157293439
• Molecular Formula: C51H60F2N10O4
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.48
• IUPAC Name: tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C4(C)CC4)c3n2)C(C)(C)C1.CC1(c2cc(-c3ccc(F)cc3)nn3cc(C(=O)N4CCNCC4(C)C)nc23)CC1
• InChI: InChI=1S/C28H34FN5O3.C23H26FN5O/c1-26(2,3)37-25(36)32-13-14-33(27(4,5)17-32)24(35)22-16-34-23(30-22)20(28(6)11-12-28)15-21(31-34)18-7-9-19(29)10-8-18;1-22(2)14-25-10-11-28(22)21(30)19-13-29-20(26-19)17(23(3)8-9-23)12-18(27-29)15-4-6-16(24)7-5-15/h7-10,15-16H,11-14,17H2,1-6H3;4-7,12-13,25H,8-11,14H2,1-3H3
• InChIKey: BBBLLIBTWNFERE-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 142.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone?

The IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone (CID 157293439) is tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone.

What is the SMILES notation for tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone?

The canonical SMILES for tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C4(C)CC4)c3n2)C(C)(C)C1.CC1(c2cc(-c3ccc(F)cc3)nn3cc(C(=O)N4CCNCC4(C)C)nc23)CC1.

What is the InChIKey of tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone?

The InChIKey is BBBLLIBTWNFERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3.C23H26FN5O/c1-26(2,3)37-25(36)32-13-14-33(27(4,5)17-32)24(35)22-16-34-23(30-22)20(28(6)11-12-28)15-21(31-34)18-7-9-19(29)10-8-18;1-22(2)14-25-10-11-28(22)21(30)19-13-29-20(26-19)17(23(3)8-9-23)12-18(27-29)15-4-6-16(24)7-5-15/h7-10,15-16H,11-14,17H2,1-6H3;4-7,12-13,25H,8-11,14H2,1-3H3.

What are the key properties of tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone?

tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone has a molecular weight of 915.10 g/mol, XLogP of 8.47, 6 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-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone is sourced from PubChem (CID 157293439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).