6-N-[(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 140507588

About 6-N-[(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

6-N-[(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 140507588) has the molecular formula C27H24F4N6O3 and a molecular weight of 556.52 g/mol. Its IUPAC name is 6-N-[(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: 6-N-[(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: 140507588
• Molecular Formula: C27H24F4N6O3
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.18
• IUPAC Name: 6-N-[(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(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccoc3)nn2C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H23FN6O.C2HF3O2/c1-3-15-4-7-21(26)20(12-15)22(25-30-24(31-32(25)2)17-9-11-33-14-17)29-18-5-6-19-16(13-18)8-10-28-23(19)27;3-2(4,5)1(6)7/h4-14,22,29H,3H2,1-2H3,(H2,27,28);(H,6,7)
• InChIKey: FVHVROSMEMQSJX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 132.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-N-[(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 6-N-[(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 140507588) is 6-N-[(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 6-N-[(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 6-N-[(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(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccoc3)nn2C)c1.O=C(O)C(F)(F)F.

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

What are the key properties of 6-N-[(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?

6-N-[(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 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(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 140507588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).