(3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C86H76B2Br4F4N14O8 — CID 159956870

About (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

(3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 159956870) has the molecular formula C86H76B2Br4F4N14O8 and a molecular weight of 1850.88 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 159956870
• Molecular Formula: C86H76B2Br4F4N14O8
• Molecular Weight: 1850.88 g/mol
• Exact Mass: 1846.28
• IUPAC Name: (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn(C)cn4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cn1cnc(-c2cccc(Br)c2F)c1.Cn1cnc(-c2cccc(Br)c2F)c1.Cn1cnc(Br)c1.OB(O)c1cccc(Br)c1F
• InChI: InChI=1S/C33H28FN5O2.C23H22BN3O4.2C10H8BrFN2.C6H5BBrFO2.C4H5BrN2/c1-38-20-29(36-21-38)25-15-9-14-24(30(25)34)28-16-26-27(33(40)41-2)17-35-32(31(26)37-28)39(18-22-10-5-3-6-11-22)19-23-12-7-4-8-13-23;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-14-5-9(13-6-14)7-3-2-4-8(11)10(7)12;8-5-3-1-2-4(6(5)9)7(10)11;1-7-2-4(5)6-3-7/h3-17,20-21,37H,18-19H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-6H,1H3;1-3,10-11H;2-3H,1H3
• InChIKey: OCVDKMICQDZEGS-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 268.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.88
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 159956870) is (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn(C)cn4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cn1cnc(-c2cccc(Br)c2F)c1.Cn1cnc(-c2cccc(Br)c2F)c1.Cn1cnc(Br)c1.OB(O)c1cccc(Br)c1F.

What is the InChIKey of (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is OCVDKMICQDZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O2.C23H22BN3O4.2C10H8BrFN2.C6H5BBrFO2.C4H5BrN2/c1-38-20-29(36-21-38)25-15-9-14-24(30(25)34)28-16-26-27(33(40)41-2)17-35-32(31(26)37-28)39(18-22-10-5-3-6-11-22)19-23-12-7-4-8-13-23;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-14-5-9(13-6-14)7-3-2-4-8(11)10(7)12;8-5-3-1-2-4(6(5)9)7(10)11;1-7-2-4(5)6-3-7/h3-17,20-21,37H,18-19H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-6H,1H3;1-3,10-11H;2-3H,1H3.

What are the key properties of (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

(3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 1850.88 g/mol, XLogP of 16.43, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromo-2-fluorophenyl)boronic acid;bis(4-(3-bromo-2-fluorophenyl)-1-methylimidazole);4-bromo-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 159956870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).