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

C119H95B2Br4F5N20O9 — CID 159544893

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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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 159544893) has the molecular formula C119H95B2Br4F5N20O9 and a molecular weight of 2385.43 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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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: 159544893
• Molecular Formula: C119H95B2Br4F5N20O9
• Molecular Weight: 2385.43 g/mol
• Exact Mass: 2380.44
• 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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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.CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4cnccn4)cc3F)cc12.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.OB(O)c1ccc(Br)c(F)c1
• InChI: InChI=1S/C33H27FN6O.C33H26FN5O2.C23H22BN3O4.2C10H6BrFN2.C6H5BBrFO2.C4H3BrN2/c1-35-33(41)27-18-38-32(40(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)31-26(27)17-29(39-31)25-13-12-24(16-28(25)34)30-19-36-14-15-37-30;1-41-33(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;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/h2-19,39H,20-21H2,1H3,(H,35,41);2-19,38H,20-21H2,1H3;2-13,26,29-30H,14-15H2,1H3;2*1-6H;1-3,10-11H;1-3H
• InChIKey: MERDWNARXGDPTA-UHFFFAOYSA-N
• XLogP: 23.05
• TPSA: 387.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2385.43
LogP ≤ 5	23.05
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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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 159544893) 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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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.CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4cnccn4)cc3F)cc12.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.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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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 MERDWNARXGDPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O.C33H26FN5O2.C23H22BN3O4.2C10H6BrFN2.C6H5BBrFO2.C4H3BrN2/c1-35-33(41)27-18-38-32(40(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)31-26(27)17-29(39-31)25-13-12-24(16-28(25)34)30-19-36-14-15-37-30;1-41-33(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;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/h2-19,39H,20-21H2,1H3,(H,35,41);2-19,38H,20-21H2,1H3;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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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 2385.43 g/mol, XLogP of 23.05, 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)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[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 159544893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).