3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C58H72BBrF2N10O6 — CID 157316440

About 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 157316440) has the molecular formula C58H72BBrF2N10O6 and a molecular weight of 1133.99 g/mol. Its IUPAC name is 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 157316440
• Molecular Formula: C58H72BBrF2N10O6
• Molecular Weight: 1133.99 g/mol
• Exact Mass: 1132.49
• IUPAC Name: 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)C1.Fc1cccc([C@H]2CCCN2c2ccc3ncc(Br)n3n2)c1
• InChI: InChI=1S/C26H30FN5O2.C16H28BNO4.C16H14BrFN4/c1-26(2,3)34-25(33)30-13-5-8-19(17-30)22-16-28-23-11-12-24(29-32(22)23)31-14-6-10-21(31)18-7-4-9-20(27)15-18;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;17-14-10-19-15-6-7-16(20-22(14)15)21-8-2-5-13(21)11-3-1-4-12(18)9-11/h4,7-9,11-12,15-16,21H,5-6,10,13-14,17H2,1-3H3;9H,8,10-11H2,1-7H3;1,3-4,6-7,9-10,13H,2,5,8H2/t21-;;13-/m1.1/s1
• InChIKey: BDQMQGJQKKKONS-UTSRICLGSA-N
• XLogP: 12.39
• TPSA: 144.40 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.99
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 157316440) is 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)C1.Fc1cccc([C@H]2CCCN2c2ccc3ncc(Br)n3n2)c1.

What is the InChIKey of 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is BDQMQGJQKKKONS-UTSRICLGSA-N. The full InChI is InChI=1S/C26H30FN5O2.C16H28BNO4.C16H14BrFN4/c1-26(2,3)34-25(33)30-13-5-8-19(17-30)22-16-28-23-11-12-24(29-32(22)23)31-14-6-10-21(31)18-7-4-9-20(27)15-18;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;17-14-10-19-15-6-7-16(20-22(14)15)21-8-2-5-13(21)11-3-1-4-12(18)9-11/h4,7-9,11-12,15-16,21H,5-6,10,13-14,17H2,1-3H3;9H,8,10-11H2,1-7H3;1,3-4,6-7,9-10,13H,2,5,8H2/t21-;;13-/m1.1/s1.

What are the key properties of 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 1133.99 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 5-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 157316440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).