N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)

C27H25BrF6N4O5 — CID 87735307

About N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)

N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87735307) has the molecular formula C27H25BrF6N4O5 and a molecular weight of 679.41 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87735307
• Molecular Formula: C27H25BrF6N4O5
• Molecular Weight: 679.41 g/mol
• Exact Mass: 678.09
• IUPAC Name: N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23BrN4O.2C2HF3O2/c1-28(12-11-17-5-3-2-4-6-17)13-14-29-20-9-7-18(8-10-20)22-26-21-15-19(24)16-25-23(21)27-22;2*3-2(4,5)1(6)7/h2-10,15-16H,11-14H2,1H3,(H,25,26,27);2*(H,6,7)
• InChIKey: QJLQSQHIEMNLGJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.41
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 87735307) is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid) is CN(CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QJLQSQHIEMNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O.2C2HF3O2/c1-28(12-11-17-5-3-2-4-6-17)13-14-29-20-9-7-18(8-10-20)22-26-21-15-19(24)16-25-23(21)27-22;2*3-2(4,5)1(6)7/h2-10,15-16H,11-14H2,1H3,(H,25,26,27);2*(H,6,7).

What are the key properties of N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)?

N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 679.41 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87735307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).