5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

C51H59BBr2N12O4 — CID 161103595

About 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (PubChem CID 161103595) has the molecular formula C51H59BBr2N12O4 and a molecular weight of 1074.73 g/mol. Its IUPAC name is 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
• PubChem CID: 161103595
• Molecular Formula: C51H59BBr2N12O4
• Molecular Weight: 1074.73 g/mol
• Exact Mass: 1072.32
• IUPAC Name: 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
• SMILES: Brc1cnc2[nH]cc(CN3CCCC3)c2c1.Brc1cnc2[nH]ccc2c1.CC(=O)Nc1cc(-c2cnc3[nH]cc(CN4CCCC4)c3c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1
• InChI: InChI=1S/C19H21N5O.C13H19BN2O3.C12H14BrN3.C7H5BrN2/c1-13(25)23-18-9-14(4-5-20-18)15-8-17-16(11-22-19(17)21-10-15)12-24-6-2-3-7-24;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;13-10-5-11-9(6-14-12(11)15-7-10)8-16-3-1-2-4-16;8-6-3-5-1-2-9-7(5)10-4-6/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,21,22)(H,20,23,25);6-8H,1-5H3,(H,15,16,17);5-7H,1-4,8H2,(H,14,15);1-4H,(H,9,10)
• InChIKey: UITINGTURCVTBW-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 194.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.73
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The IUPAC name of 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (CID 161103595) is 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The canonical SMILES for 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is Brc1cnc2[nH]cc(CN3CCCC3)c2c1.Brc1cnc2[nH]ccc2c1.CC(=O)Nc1cc(-c2cnc3[nH]cc(CN4CCCC4)c3c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.

What is the InChIKey of 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The InChIKey is UITINGTURCVTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.C13H19BN2O3.C12H14BrN3.C7H5BrN2/c1-13(25)23-18-9-14(4-5-20-18)15-8-17-16(11-22-19(17)21-10-15)12-24-6-2-3-7-24;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;13-10-5-11-9(6-14-12(11)15-7-10)8-16-3-1-2-4-16;8-6-3-5-1-2-9-7(5)10-4-6/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,21,22)(H,20,23,25);6-8H,1-5H3,(H,15,16,17);5-7H,1-4,8H2,(H,14,15);1-4H,(H,9,10).

What are the key properties of 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide has a molecular weight of 1074.73 g/mol, XLogP of 9.76, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 161103595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).