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

C33H31F7N6O6 — CID 87586484

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

3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87586484) has the molecular formula C33H31F7N6O6 and a molecular weight of 740.63 g/mol. Its IUPAC name is 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87586484
• Molecular Formula: C33H31F7N6O6
• Molecular Weight: 740.63 g/mol
• Exact Mass: 740.22
• IUPAC Name: 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-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(-c3cncc(OC)c3)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29FN6O2.2C2HF3O2/c1-4-16-8-22(27(30)25(9-16)38-5-2)26(23-12-17-10-19(31)6-7-21(17)28(32)35-23)29-34-15-24(36-29)18-11-20(37-3)14-33-13-18;2*3-2(4,5)1(6)7/h6-15,26H,4-5,31H2,1-3H3,(H2,32,35)(H,34,36);2*(H,6,7)
• InChIKey: XINGMKOABHIHID-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 199.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.63
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 87586484) is 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-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(-c3cncc(OC)c3)[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-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XINGMKOABHIHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2.2C2HF3O2/c1-4-16-8-22(27(30)25(9-16)38-5-2)26(23-12-17-10-19(31)6-7-21(17)28(32)35-23)29-34-15-24(36-29)18-11-20(37-3)14-33-13-18;2*3-2(4,5)1(6)7/h6-15,26H,4-5,31H2,1-3H3,(H2,32,35)(H,34,36);2*(H,6,7).

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

3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 740.63 g/mol, XLogP of 6.74, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87586484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).