3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

C27H24F4N6O3 — CID 68815786

About 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 68815786) has the molecular formula C27H24F4N6O3 and a molecular weight of 556.52 g/mol. Its IUPAC name is 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 68815786
• Molecular Formula: C27H24F4N6O3
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.18
• IUPAC Name: 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccoc3)nn2C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H23FN6O.C2HF3O2/c1-3-14-4-7-20(26)19(10-14)22(25-30-24(31-32(25)2)15-8-9-33-13-15)21-12-16-11-17(27)5-6-18(16)23(28)29-21;3-2(4,5)1(6)7/h4-13,22H,3,27H2,1-2H3,(H2,28,29);(H,6,7)
• InChIKey: USOHSEGHZNSKAL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 146.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (CID 68815786) is 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is CCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccoc3)nn2C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is USOHSEGHZNSKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O.C2HF3O2/c1-3-14-4-7-20(26)19(10-14)22(25-30-24(31-32(25)2)15-8-9-33-13-15)21-12-16-11-17(27)5-6-18(16)23(28)29-21;3-2(4,5)1(6)7/h4-13,22H,3,27H2,1-2H3,(H2,28,29);(H,6,7).

What are the key properties of 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?

3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 556.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68815786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).