6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)

C35H32F7N5O7 — CID 158450725

About 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)

6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158450725) has the molecular formula C35H32F7N5O7 and a molecular weight of 767.66 g/mol. Its IUPAC name is 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158450725
• Molecular Formula: C35H32F7N5O7
• Molecular Weight: 767.66 g/mol
• Exact Mass: 767.22
• IUPAC Name: 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(O[C@@H]2CCOC2)c(F)c(C(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/C31H30FN5O3.2C2HF3O2/c1-2-39-23-15-25(28(32)27(16-23)40-22-11-13-38-18-22)29(31-35-17-26(37-31)19-6-4-3-5-7-19)36-21-8-9-24-20(14-21)10-12-34-30(24)33;2*3-2(4,5)1(6)7/h3-10,12,14-17,22,29,36H,2,11,13,18H2,1H3,(H2,33,34)(H,35,37);2*(H,6,7)/t22-,29?;;/m1../s1
• InChIKey: HDYHPHZEKRDHAX-FPRUJGGXSA-N
• XLogP: 7.38
• TPSA: 181.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.66
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 158450725) is 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(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-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(O[C@@H]2CCOC2)c(F)c(C(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-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HDYHPHZEKRDHAX-FPRUJGGXSA-N. The full InChI is InChI=1S/C31H30FN5O3.2C2HF3O2/c1-2-39-23-15-25(28(32)27(16-23)40-22-11-13-38-18-22)29(31-35-17-26(37-31)19-6-4-3-5-7-19)36-21-8-9-24-20(14-21)10-12-34-30(24)33;2*3-2(4,5)1(6)7/h3-10,12,14-17,22,29,36H,2,11,13,18H2,1H3,(H2,33,34)(H,35,37);2*(H,6,7)/t22-,29?;;/m1../s1.

What are the key properties of 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?

6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 767.66 g/mol, XLogP of 7.38, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158450725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).