6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C25H28BrF6N5O6 — CID 87735688

About 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)

6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87735688) has the molecular formula C25H28BrF6N5O6 and a molecular weight of 688.42 g/mol. Its IUPAC name is 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87735688
• Molecular Formula: C25H28BrF6N5O6
• Molecular Weight: 688.42 g/mol
• Exact Mass: 687.11
• IUPAC Name: 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26BrN5O2.2C2HF3O2/c1-28-12-10-26-6-8-27(9-7-26)11-13-29-18-4-2-16(3-5-18)20-24-19-14-17(22)15-23-21(19)25-20;2*3-2(4,5)1(6)7/h2-5,14-15H,6-13H2,1H3,(H,23,24,25);2*(H,6,7)
• InChIKey: AZBCXOZRGOVOPF-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.42
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 87735688) is 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AZBCXOZRGOVOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2.2C2HF3O2/c1-28-12-10-26-6-8-27(9-7-26)11-13-29-18-4-2-16(3-5-18)20-24-19-14-17(22)15-23-21(19)25-20;2*3-2(4,5)1(6)7/h2-5,14-15H,6-13H2,1H3,(H,23,24,25);2*(H,6,7).

What are the key properties of 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 688.42 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87735688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).