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

C29H28BrF6N5O6 — CID 87734884

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

6-bromo-2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87734884) has the molecular formula C29H28BrF6N5O6 and a molecular weight of 736.46 g/mol. Its IUPAC name is 6-bromo-2-[4-[2-[4-(2-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87734884
• Molecular Formula: C29H28BrF6N5O6
• Molecular Weight: 736.46 g/mol
• Exact Mass: 735.11
• IUPAC Name: 6-bromo-2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccccc1N1CCN(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/C25H26BrN5O2.2C2HF3O2/c1-32-23-5-3-2-4-22(23)31-12-10-30(11-13-31)14-15-33-20-8-6-18(7-9-20)24-28-21-16-19(26)17-27-25(21)29-24;2*3-2(4,5)1(6)7/h2-9,16-17H,10-15H2,1H3,(H,27,28,29);2*(H,6,7)
• InChIKey: OMYCMMSKRQMQCO-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.46
LogP ≤ 5	5.86
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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 87734884) is 6-bromo-2-[4-[2-[4-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1N1CCN(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-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OMYCMMSKRQMQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2.2C2HF3O2/c1-32-23-5-3-2-4-22(23)31-12-10-30(11-13-31)14-15-33-20-8-6-18(7-9-20)24-28-21-16-19(26)17-27-25(21)29-24;2*3-2(4,5)1(6)7/h2-9,16-17H,10-15H2,1H3,(H,27,28,29);2*(H,6,7).

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

6-bromo-2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 736.46 g/mol, XLogP of 5.86, 7 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-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87734884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).