6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)

C31H26F7N5O4 — CID 87584852

About 6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)

6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87584852) has the molecular formula C31H26F7N5O4 and a molecular weight of 665.57 g/mol. Its IUPAC name is 6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87584852
• Molecular Formula: C31H26F7N5O4
• Molecular Weight: 665.57 g/mol
• Exact Mass: 665.19
• IUPAC Name: 6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1ccc(F)c([C@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3)[nH]2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H24FN5.2C2HF3O2/c1-2-17-8-11-23(28)22(14-17)25(27-31-16-24(33-27)18-6-4-3-5-7-18)32-20-9-10-21-19(15-20)12-13-30-26(21)29;2*3-2(4,5)1(6)7/h3-16,25,32H,2H2,1H3,(H2,29,30)(H,31,33);2*(H,6,7)/t25-;;/m0../s1
• InChIKey: JSVRGYZVEFXUNO-WLOLSGMKSA-N
• XLogP: 7.38
• TPSA: 154.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.57
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 87584852) is 6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) is CCc1ccc(F)c([C@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3)[nH]2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is JSVRGYZVEFXUNO-WLOLSGMKSA-N. The full InChI is InChI=1S/C27H24FN5.2C2HF3O2/c1-2-17-8-11-23(28)22(14-17)25(27-31-16-24(33-27)18-6-4-3-5-7-18)32-20-9-10-21-19(15-20)12-13-30-26(21)29;2*3-2(4,5)1(6)7/h3-16,25,32H,2H2,1H3,(H2,29,30)(H,31,33);2*(H,6,7)/t25-;;/m0../s1.

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

6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 665.57 g/mol, XLogP of 7.38, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-(5-ethyl-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87584852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).