5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate

C47H45Br6N17O2 — CID 158985794

About 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate

5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate (PubChem CID 158985794) has the molecular formula C47H45Br6N17O2 and a molecular weight of 1359.42 g/mol. Its IUPAC name is 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
• PubChem CID: 158985794
• Molecular Formula: C47H45Br6N17O2
• Molecular Weight: 1359.42 g/mol
• Exact Mass: 1352.90
• IUPAC Name: 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1nc(CBr)c2cc(Br)cnc21.CN(C)CC1=NCc2ncc(Br)cc21.N#CCC1=NCc2ncc(Br)cc21.NCC1=NCc2ncc(Br)cc21.[N-]=[N+]=NCC1=NCc2ncc(Br)cc21
• InChI: InChI=1S/C12H13Br2N3O2.C10H12BrN3.C9H6BrN3.C8H6BrN5.C8H8BrN3/c1-12(2,3)19-11(18)17-10-8(9(5-13)16-17)4-7(14)6-15-10;1-14(2)6-10-8-3-7(11)4-12-9(8)5-13-10;10-6-3-7-8(1-2-11)13-5-9(7)12-4-6;9-5-1-6-7(11-2-5)3-12-8(6)4-13-14-10;9-5-1-6-7(2-10)12-4-8(6)11-3-5/h4,6H,5H2,1-3H3;3-4H,5-6H2,1-2H3;3-4H,1,5H2;1-2H,3-4H2;1,3H,2,4,10H2
• InChIKey: JPOCBZYQUOOIPH-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 259.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.42
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?

The IUPAC name of 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate (CID 158985794) is 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate.

What is the SMILES notation for 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?

The canonical SMILES for 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1nc(CBr)c2cc(Br)cnc21.CN(C)CC1=NCc2ncc(Br)cc21.N#CCC1=NCc2ncc(Br)cc21.NCC1=NCc2ncc(Br)cc21.[N-]=[N+]=NCC1=NCc2ncc(Br)cc21.

What is the InChIKey of 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?

The InChIKey is JPOCBZYQUOOIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2.C10H12BrN3.C9H6BrN3.C8H6BrN5.C8H8BrN3/c1-12(2,3)19-11(18)17-10-8(9(5-13)16-17)4-7(14)6-15-10;1-14(2)6-10-8-3-7(11)4-12-9(8)5-13-10;10-6-3-7-8(1-2-11)13-5-9(7)12-4-6;9-5-1-6-7(11-2-5)3-12-8(6)4-13-14-10;9-5-1-6-7(2-10)12-4-8(6)11-3-5/h4,6H,5H2,1-3H3;3-4H,5-6H2,1-2H3;3-4H,1,5H2;1-2H,3-4H2;1,3H,2,4,10H2.

What are the key properties of 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate?

5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 1359.42 g/mol, XLogP of 11.20, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azidomethyl)-3-bromo-7H-pyrrolo[3,4-b]pyridine;2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile;1-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)-N,N-dimethylmethanamine;(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)methanamine;tert-butyl 5-bromo-3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 158985794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).