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

C31H30F4N6O3 — CID 140507567

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

6-N-[(4-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 140507567) has the molecular formula C31H30F4N6O3 and a molecular weight of 610.61 g/mol. Its IUPAC name is 6-N-[(4-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-N-[(4-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 140507567
• Molecular Formula: C31H30F4N6O3
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.23
• IUPAC Name: 6-N-[(4-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc(F)c(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)nn2C)cc1CC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29FN6O.C2HF3O2/c1-4-18-16-23(24(30)17-25(18)37-5-2)26(29-34-28(35-36(29)3)19-9-7-6-8-10-19)33-21-11-12-22-20(15-21)13-14-32-27(22)31;3-2(4,5)1(6)7/h6-17,26,33H,4-5H2,1-3H3,(H2,31,32);(H,6,7)
• InChIKey: WXDBPVDSGSNAQZ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-N-[(4-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (CID 140507567) is 6-N-[(4-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 6-N-[(4-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is CCOc1cc(F)c(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)nn2C)cc1CC.O=C(O)C(F)(F)F.

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

The InChIKey is WXDBPVDSGSNAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O.C2HF3O2/c1-4-18-16-23(24(30)17-25(18)37-5-2)26(29-34-28(35-36(29)3)19-9-7-6-8-10-19)33-21-11-12-22-20(15-21)13-14-32-27(22)31;3-2(4,5)1(6)7/h6-17,26,33H,4-5H2,1-3H3,(H2,31,32);(H,6,7).

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

6-N-[(4-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 610.61 g/mol, XLogP of 6.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(4-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 140507567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).