6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C48H56BBrN12O2 — CID 161017664

About 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 161017664) has the molecular formula C48H56BBrN12O2 and a molecular weight of 923.77 g/mol. Its IUPAC name is 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 161017664
• Molecular Formula: C48H56BBrN12O2
• Molecular Weight: 923.77 g/mol
• Exact Mass: 922.39
• IUPAC Name: 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: Brc1ccc2nc(Cc3cc(CN4CCCC4)ccn3)cn2c1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.c1cc(CN2CCCC2)cc(Cc2cn3cc(-c4cn[nH]c4)ccc3n2)n1
• InChI: InChI=1S/C21H22N6.C18H19BrN4.C9H15BN2O2/c1-2-8-26(7-1)13-16-5-6-22-19(9-16)10-20-15-27-14-17(3-4-21(27)25-20)18-11-23-24-12-18;19-15-3-4-18-21-17(13-23(18)12-15)10-16-9-14(5-6-20-16)11-22-7-1-2-8-22;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h3-6,9,11-12,14-15H,1-2,7-8,10,13H2,(H,23,24);3-6,9,12-13H,1-2,7-8,10-11H2;5-6H,1-4H3,(H,11,12)
• InChIKey: TXYALHCQTYWNLD-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 142.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.77
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 161017664) is 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is Brc1ccc2nc(Cc3cc(CN4CCCC4)ccn3)cn2c1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.c1cc(CN2CCCC2)cc(Cc2cn3cc(-c4cn[nH]c4)ccc3n2)n1.

What is the InChIKey of 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is TXYALHCQTYWNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6.C18H19BrN4.C9H15BN2O2/c1-2-8-26(7-1)13-16-5-6-22-19(9-16)10-20-15-27-14-17(3-4-21(27)25-20)18-11-23-24-12-18;19-15-3-4-18-21-17(13-23(18)12-15)10-16-9-14(5-6-20-16)11-22-7-1-2-8-22;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h3-6,9,11-12,14-15H,1-2,7-8,10,13H2,(H,23,24);3-6,9,12-13H,1-2,7-8,10-11H2;5-6H,1-4H3,(H,11,12).

What are the key properties of 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 923.77 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;6-(1H-pyrazol-4-yl)-2-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 161017664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).