N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid)

C24H23BrF6N6O5 — CID 87735211

About N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87735211) has the molecular formula C24H23BrF6N6O5 and a molecular weight of 669.38 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-3-imidazol-1-ylpropan-1-amine;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]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87735211
• Molecular Formula: C24H23BrF6N6O5
• Molecular Weight: 669.38 g/mol
• Exact Mass: 668.08
• IUPAC Name: N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Brc1cnc2nc(-c3ccc(OCCNCCCn4ccnc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21BrN6O.2C2HF3O2/c21-16-12-18-20(24-13-16)26-19(25-18)15-2-4-17(5-3-15)28-11-8-22-6-1-9-27-10-7-23-14-27;2*3-2(4,5)1(6)7/h2-5,7,10,12-14,22H,1,6,8-9,11H2,(H,24,25,26);2*(H,6,7)
• InChIKey: NMEIVCXYDBEWFT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 155.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.38
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-3-imidazol-1-ylpropan-1-amine;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]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid) (CID 87735211) is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-3-imidazol-1-ylpropan-1-amine;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]-3-imidazol-1-ylpropan-1-amine;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]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid) is Brc1cnc2nc(-c3ccc(OCCNCCCn4ccnc4)cc3)[nH]c2c1.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]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NMEIVCXYDBEWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O.2C2HF3O2/c21-16-12-18-20(24-13-16)26-19(25-18)15-2-4-17(5-3-15)28-11-8-22-6-1-9-27-10-7-23-14-27;2*3-2(4,5)1(6)7/h2-5,7,10,12-14,22H,1,6,8-9,11H2,(H,24,25,26);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]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid)?

N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 669.38 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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]-3-imidazol-1-ylpropan-1-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87735211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).