3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)

C31H28F7N5O6 — CID 87585987

About 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)

3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585987) has the molecular formula C31H28F7N5O6 and a molecular weight of 699.58 g/mol. Its IUPAC name is 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585987
• Molecular Formula: C31H28F7N5O6
• Molecular Weight: 699.58 g/mol
• Exact Mass: 699.19
• IUPAC Name: 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(CC)cc(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(-c3ccoc3)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26FN5O2.2C2HF3O2/c1-3-15-9-20(25(28)23(10-15)35-4-2)24(27-31-13-22(33-27)16-7-8-34-14-16)21-12-17-11-18(29)5-6-19(17)26(30)32-21;2*3-2(4,5)1(6)7/h5-14,24H,3-4,29H2,1-2H3,(H2,30,32)(H,31,33);2*(H,6,7)
• InChIKey: IZHWRFSPMQLVFR-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 190.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.58
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	5
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-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 87585987) is 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(-c3ccoc3)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is IZHWRFSPMQLVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2.2C2HF3O2/c1-3-15-9-20(25(28)23(10-15)35-4-2)24(27-31-13-22(33-27)16-7-8-34-14-16)21-12-17-11-18(29)5-6-19(17)26(30)32-21;2*3-2(4,5)1(6)7/h5-14,24H,3-4,29H2,1-2H3,(H2,30,32)(H,31,33);2*(H,6,7).

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

3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 699.58 g/mol, XLogP of 6.93, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).