4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

C27H24F9N5O6 — CID 173273387

About 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173273387) has the molecular formula C27H24F9N5O6 and a molecular weight of 685.50 g/mol. Its IUPAC name is 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173273387
• Molecular Formula: C27H24F9N5O6
• Molecular Weight: 685.50 g/mol
• Exact Mass: 685.16
• IUPAC Name: 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1ccc(CC(c2cnc[nH]2)N2CCc3ccc(N)cc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21N5.3C2HF3O2/c22-11-16-3-1-15(2-4-16)9-21(20-12-24-14-25-20)26-8-7-17-5-6-19(23)10-18(17)13-26;3*3-2(4,5)1(6)7/h1-6,10,12,14,21H,7-9,13,23H2,(H,24,25);3*(H,6,7)
• InChIKey: FBTGLPOWRWIKTM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 193.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (CID 173273387) is 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is N#Cc1ccc(CC(c2cnc[nH]2)N2CCc3ccc(N)cc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is FBTGLPOWRWIKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5.3C2HF3O2/c22-11-16-3-1-15(2-4-16)9-21(20-12-24-14-25-20)26-8-7-17-5-6-19(23)10-18(17)13-26;3*3-2(4,5)1(6)7/h1-6,10,12,14,21H,7-9,13,23H2,(H,24,25);3*(H,6,7).

What are the key properties of 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.50 g/mol, XLogP of 5.11, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173273387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).