2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

C39H42F3N5O7S — CID 69273659

About 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69273659) has the molecular formula C39H42F3N5O7S and a molecular weight of 781.85 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69273659
• Molecular Formula: C39H42F3N5O7S
• Molecular Weight: 781.85 g/mol
• Exact Mass: 781.28
• IUPAC Name: 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)N(C)Cc2ccccc2)ccc1OC(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H41N5O5S.C2HF3O2/c1-5-46-33-22-28(15-18-32(33)47-25(2)3)35(41-30-16-17-31-27(21-30)19-20-39-36(31)38)37(43)40-23-29-13-9-10-14-34(29)48(44,45)42(4)24-26-11-7-6-8-12-26;3-2(4,5)1(6)7/h6-22,25,35,41H,5,23-24H2,1-4H3,(H2,38,39)(H,40,43);(H,6,7)
• InChIKey: IOSBITPLOGXLPB-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 173.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.85
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 69273659) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)N(C)Cc2ccccc2)ccc1OC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is IOSBITPLOGXLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5S.C2HF3O2/c1-5-46-33-22-28(15-18-32(33)47-25(2)3)35(41-30-16-17-31-27(21-30)19-20-39-36(31)38)37(43)40-23-29-13-9-10-14-34(29)48(44,45)42(4)24-26-11-7-6-8-12-26;3-2(4,5)1(6)7/h6-22,25,35,41H,5,23-24H2,1-4H3,(H2,38,39)(H,40,43);(H,6,7).

What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 781.85 g/mol, XLogP of 6.93, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69273659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).