5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C72H58Br3I2N15O6 — CID 160597385

About 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 160597385) has the molecular formula C72H58Br3I2N15O6 and a molecular weight of 1722.87 g/mol. Its IUPAC name is 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 160597385
• Molecular Formula: C72H58Br3I2N15O6
• Molecular Weight: 1722.87 g/mol
• Exact Mass: 1719.03
• IUPAC Name: 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: Brc1cnc2c(c1)C(I)=NC2.Brc1cnc2n[nH]c(I)c2c1.COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(C)CC4)c3)cc12.COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)O)c3)cc12.COc1ccccc1C1=NCc2ncc(Br)cc21
• InChI: InChI=1S/C25H25N5O2.C20H15N3O3.C14H11BrN2O.C7H4BrIN2.C6H3BrIN3/c1-29-10-12-30(13-11-29)25(31)18-7-5-6-17(14-18)19-15-21-23(27-28-24(21)26-16-19)20-8-3-4-9-22(20)32-2;1-26-17-8-3-2-7-15(17)18-16-10-14(11-21-19(16)23-22-18)12-5-4-6-13(9-12)20(24)25;1-18-13-5-3-2-4-10(13)14-11-6-9(15)7-16-12(11)8-17-14;8-4-1-5-6(10-2-4)3-11-7(5)9;7-3-1-4-5(8)10-11-6(4)9-2-3/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,28);2-11H,1H3,(H,24,25)(H,21,22,23);2-7H,8H2,1H3;1-2H,3H2;1-2H,(H,9,10,11)
• InChIKey: RDUSZTCRWIFKJQ-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 263.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.87
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 160597385) is 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is Brc1cnc2c(c1)C(I)=NC2.Brc1cnc2n[nH]c(I)c2c1.COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(C)CC4)c3)cc12.COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)O)c3)cc12.COc1ccccc1C1=NCc2ncc(Br)cc21.

What is the InChIKey of 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is RDUSZTCRWIFKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2.C20H15N3O3.C14H11BrN2O.C7H4BrIN2.C6H3BrIN3/c1-29-10-12-30(13-11-29)25(31)18-7-5-6-17(14-18)19-15-21-23(27-28-24(21)26-16-19)20-8-3-4-9-22(20)32-2;1-26-17-8-3-2-7-15(17)18-16-10-14(11-21-19(16)23-22-18)12-5-4-6-13(9-12)20(24)25;1-18-13-5-3-2-4-10(13)14-11-6-9(15)7-16-12(11)8-17-14;8-4-1-5-6(10-2-4)3-11-7(5)9;7-3-1-4-5(8)10-11-6(4)9-2-3/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,28);2-11H,1H3,(H,24,25)(H,21,22,23);2-7H,8H2,1H3;1-2H,3H2;1-2H,(H,9,10,11).

What are the key properties of 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 1722.87 g/mol, XLogP of 15.75, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;3-bromo-5-iodo-7H-pyrrolo[3,4-b]pyridine;3-bromo-5-(2-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 160597385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).