(4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C118H92B2Br4F5N19O10 — CID 164949247

About (4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

(4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 164949247) has the molecular formula C118H92B2Br4F5N19O10 and a molecular weight of 2372.39 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 164949247
• Molecular Formula: C118H92B2Br4F5N19O10
• Molecular Weight: 2372.39 g/mol
• Exact Mass: 2367.41
• IUPAC Name: (4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: Brc1cnccn1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4cnccn4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Fc1cc(-c2cnccn2)ccc1Br.Fc1cc(-c2cnccn2)ccc1Br.O=C(O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4cnccn4)cc3F)cc12.OB(O)c1ccc(Br)c(F)c1
• InChI: InChI=1S/C33H26FN5O2.C32H24FN5O2.C23H22BN3O4.2C10H6BrFN2.C6H5BBrFO2.C4H3BrN2/c1-41-33(40)27-18-37-32(39(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)31-26(27)17-29(38-31)25-13-12-24(16-28(25)34)30-19-35-14-15-36-30;33-27-15-23(29-18-34-13-14-35-29)11-12-24(27)28-16-25-26(32(39)40)17-36-31(30(25)37-28)38(19-21-7-3-1-4-8-21)20-22-9-5-2-6-10-22;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*11-8-2-1-7(5-9(8)12)10-6-13-3-4-14-10;8-5-2-1-4(7(10)11)3-6(5)9;5-4-3-6-1-2-7-4/h2-19,38H,20-21H2,1H3;1-18,37H,19-20H2,(H,39,40);2-13,26,29-30H,14-15H2,1H3;2*1-6H;1-3,10-11H;1-3H
• InChIKey: AHKBZDXAOKFFOP-UHFFFAOYSA-N
• XLogP: 23.38
• TPSA: 395.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2372.39
LogP ≤ 5	23.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 164949247) is (4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

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

The canonical SMILES for (4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is Brc1cnccn1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4cnccn4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Fc1cc(-c2cnccn2)ccc1Br.Fc1cc(-c2cnccn2)ccc1Br.O=C(O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4cnccn4)cc3F)cc12.OB(O)c1ccc(Br)c(F)c1.

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

The InChIKey is AHKBZDXAOKFFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN5O2.C32H24FN5O2.C23H22BN3O4.2C10H6BrFN2.C6H5BBrFO2.C4H3BrN2/c1-41-33(40)27-18-37-32(39(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)31-26(27)17-29(38-31)25-13-12-24(16-28(25)34)30-19-35-14-15-36-30;33-27-15-23(29-18-34-13-14-35-29)11-12-24(27)28-16-25-26(32(39)40)17-36-31(30(25)37-28)38(19-21-7-3-1-4-8-21)20-22-9-5-2-6-10-22;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*11-8-2-1-7(5-9(8)12)10-6-13-3-4-14-10;8-5-2-1-4(7(10)11)3-6(5)9;5-4-3-6-1-2-7-4/h2-19,38H,20-21H2,1H3;1-18,37H,19-20H2,(H,39,40);2-13,26,29-30H,14-15H2,1H3;2*1-6H;1-3,10-11H;1-3H.

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

(4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2372.39 g/mol, XLogP of 23.38, 26 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromo-3-fluorophenyl)boronic acid;bis(2-(4-bromo-3-fluorophenyl)pyrazine);2-bromopyrazine;7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 164949247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).