[2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid

C46H52BF3N6O8 — CID 123371902

About [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid

[2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid (PubChem CID 123371902) has the molecular formula C46H52BF3N6O8 and a molecular weight of 884.76 g/mol. Its IUPAC name is [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
• PubChem CID: 123371902
• Molecular Formula: C46H52BF3N6O8
• Molecular Weight: 884.76 g/mol
• Exact Mass: 884.39
• IUPAC Name: [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCNC(=O)c3ccc(B(O)O)c(C)c3)ccn12
• InChI: InChI=1S/C46H52BF3N6O8/c1-32-4-5-36(45(58)53-38-9-6-37(41(28-38)46(48,49)50)31-55-17-15-54(3)16-18-55)27-34(32)7-10-39-30-52-43-29-40(12-14-56(39)43)64-25-24-63-23-22-62-21-20-61-19-13-51-44(57)35-8-11-42(47(59)60)33(2)26-35/h4-6,8-9,11-12,14,26-30,59-60H,13,15-25,31H2,1-3H3,(H,51,57)(H,53,58)
• InChIKey: QKKTZYCULMVDLG-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 159.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.76
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

The IUPAC name of [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid (CID 123371902) is [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid.

What is the SMILES notation for [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

The canonical SMILES for [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCNC(=O)c3ccc(B(O)O)c(C)c3)ccn12.

What is the InChIKey of [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

The InChIKey is QKKTZYCULMVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52BF3N6O8/c1-32-4-5-36(45(58)53-38-9-6-37(41(28-38)46(48,49)50)31-55-17-15-54(3)16-18-55)27-34(32)7-10-39-30-52-43-29-40(12-14-56(39)43)64-25-24-63-23-22-62-21-20-61-19-13-51-44(57)35-8-11-42(47(59)60)33(2)26-35/h4-6,8-9,11-12,14,26-30,59-60H,13,15-25,31H2,1-3H3,(H,51,57)(H,53,58).

What are the key properties of [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

[2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid has a molecular weight of 884.76 g/mol, XLogP of 3.91, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[2-[2-[2-[2-[3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 123371902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).