6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C54H58BClN14O2 — CID 160729149

About 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 160729149) has the molecular formula C54H58BClN14O2 and a molecular weight of 981.42 g/mol. Its IUPAC name is 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• PubChem CID: 160729149
• Molecular Formula: C54H58BClN14O2
• Molecular Weight: 981.42 g/mol
• Exact Mass: 980.46
• IUPAC Name: 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• SMILES: CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.CC1CCCN1c1cccc(Cc2cc(-c3ccc4[nH]ncc4c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Cc2cc(Cl)nn3ccnc23)n1
• InChI: InChI=1S/C24H23N7.C17H18ClN5.C13H17BN2O2/c1-16-4-3-10-30(16)23-6-2-5-20(27-23)13-18-14-22(29-31-11-9-25-24(18)31)17-7-8-21-19(12-17)15-26-28-21;1-12-4-3-8-22(12)16-6-2-5-14(20-16)10-13-11-15(18)21-23-9-7-19-17(13)23;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11/h2,5-9,11-12,14-16H,3-4,10,13H2,1H3,(H,26,28);2,5-7,9,11-12H,3-4,8,10H2,1H3;5-8H,1-4H3,(H,15,16)
• InChIKey: RUCFJDOPRATOGY-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 168.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.42
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
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 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The IUPAC name of 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 160729149) is 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

What is the SMILES notation for 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The canonical SMILES for 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.CC1CCCN1c1cccc(Cc2cc(-c3ccc4[nH]ncc4c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Cc2cc(Cl)nn3ccnc23)n1.

What is the InChIKey of 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The InChIKey is RUCFJDOPRATOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7.C17H18ClN5.C13H17BN2O2/c1-16-4-3-10-30(16)23-6-2-5-20(27-23)13-18-14-22(29-31-11-9-25-24(18)31)17-7-8-21-19(12-17)15-26-28-21;1-12-4-3-8-22(12)16-6-2-5-14(20-16)10-13-11-15(18)21-23-9-7-19-17(13)23;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11/h2,5-9,11-12,14-16H,3-4,10,13H2,1H3,(H,26,28);2,5-7,9,11-12H,3-4,8,10H2,1H3;5-8H,1-4H3,(H,15,16).

What are the key properties of 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 981.42 g/mol, XLogP of 9.47, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-(1H-indazol-5-yl)-8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 160729149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).