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

C23H21BrF6N6O5 — CID 87735895

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

N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87735895) has the molecular formula C23H21BrF6N6O5 and a molecular weight of 655.35 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(1H-imidazol-5-yl)ethanamine;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]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87735895
• Molecular Formula: C23H21BrF6N6O5
• Molecular Weight: 655.35 g/mol
• Exact Mass: 654.07
• IUPAC Name: N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Brc1cnc2nc(-c3ccc(OCCNCCc4cnc[nH]4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H19BrN6O.2C2HF3O2/c20-14-9-17-19(23-10-14)26-18(25-17)13-1-3-16(4-2-13)27-8-7-21-6-5-15-11-22-12-24-15;2*3-2(4,5)1(6)7/h1-4,9-12,21H,5-8H2,(H,22,24)(H,23,25,26);2*(H,6,7)
• InChIKey: RXITVLOVOJWNJQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 166.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.35
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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]-2-(1H-imidazol-5-yl)ethanamine;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]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 87735895) is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(1H-imidazol-5-yl)ethanamine;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]-2-(1H-imidazol-5-yl)ethanamine;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]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is Brc1cnc2nc(-c3ccc(OCCNCCc4cnc[nH]4)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]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RXITVLOVOJWNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O.2C2HF3O2/c20-14-9-17-19(23-10-14)26-18(25-17)13-1-3-16(4-2-13)27-8-7-21-6-5-15-11-22-12-24-15;2*3-2(4,5)1(6)7/h1-4,9-12,21H,5-8H2,(H,22,24)(H,23,25,26);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]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?

N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 655.35 g/mol, XLogP of 4.59, 8 rotatable bonds, 5 hydrogen bond donors, and 7 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]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87735895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).