2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid

C37H35BBrF3N6O4 — CID 158128878

About 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid

2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid (PubChem CID 158128878) has the molecular formula C37H35BBrF3N6O4 and a molecular weight of 775.44 g/mol. Its IUPAC name is 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid
• PubChem CID: 158128878
• Molecular Formula: C37H35BBrF3N6O4
• Molecular Weight: 775.44 g/mol
• Exact Mass: 774.19
• IUPAC Name: 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cn1ccnc1-c1cc(F)c(Br)c(N2CCC(F)(F)C2)c1
• InChI: InChI=1S/C23H22BN3O4.C14H13BrF3N3/c1-31-23(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;1-20-5-3-19-13(20)9-6-10(16)12(15)11(7-9)21-4-2-14(17,18)8-21/h2-13,26,29-30H,14-15H2,1H3;3,5-7H,2,4,8H2,1H3
• InChIKey: FSNFAJRGQMZRQN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 119.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.44
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid?

The IUPAC name of 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid (CID 158128878) is 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid.

What is the SMILES notation for 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid?

The canonical SMILES for 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cn1ccnc1-c1cc(F)c(Br)c(N2CCC(F)(F)C2)c1.

What is the InChIKey of 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid?

The InChIKey is FSNFAJRGQMZRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BN3O4.C14H13BrF3N3/c1-31-23(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;1-20-5-3-19-13(20)9-6-10(16)12(15)11(7-9)21-4-2-14(17,18)8-21/h2-13,26,29-30H,14-15H2,1H3;3,5-7H,2,4,8H2,1H3.

What are the key properties of 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid?

2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid has a molecular weight of 775.44 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-3-(3,3-difluoropyrrolidin-1-yl)-5-fluorophenyl]-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid is sourced from PubChem (CID 158128878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).