2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C57H53BrF6N8O10S2 — CID 157180805

About 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157180805) has the molecular formula C57H53BrF6N8O10S2 and a molecular weight of 1268.12 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157180805
• Molecular Formula: C57H53BrF6N8O10S2
• Molecular Weight: 1268.12 g/mol
• Exact Mass: 1266.24
• IUPAC Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CS(=O)(=O)c1ccccc1CNC(=O)C(Nc1ccc2c(N)nccc2c1)c1cccc(Br)c1.CS(=O)(=O)c1ccccc1CNC(=O)C(Nc1ccc2c(N)nccc2c1)c1cccc(C2CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H28N4O3S.C25H23BrN4O3S.2C2HF3O2/c1-36(34,35)25-8-3-2-5-22(25)17-31-28(33)26(21-7-4-6-19(15-21)18-9-10-18)32-23-11-12-24-20(16-23)13-14-30-27(24)29;1-34(32,33)22-8-3-2-5-18(22)15-29-25(31)23(17-6-4-7-19(26)13-17)30-20-9-10-21-16(14-20)11-12-28-24(21)27;2*3-2(4,5)1(6)7/h2-8,11-16,18,26,32H,9-10,17H2,1H3,(H2,29,30)(H,31,33);2-14,23,30H,15H2,1H3,(H2,27,28)(H,29,31);2*(H,6,7)
• InChIKey: XGJFSYVCYUQSKV-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 302.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.12
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 157180805) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)c1ccccc1CNC(=O)C(Nc1ccc2c(N)nccc2c1)c1cccc(Br)c1.CS(=O)(=O)c1ccccc1CNC(=O)C(Nc1ccc2c(N)nccc2c1)c1cccc(C2CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XGJFSYVCYUQSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S.C25H23BrN4O3S.2C2HF3O2/c1-36(34,35)25-8-3-2-5-22(25)17-31-28(33)26(21-7-4-6-19(15-21)18-9-10-18)32-23-11-12-24-20(16-23)13-14-30-27(24)29;1-34(32,33)22-8-3-2-5-18(22)15-29-25(31)23(17-6-4-7-19(26)13-17)30-20-9-10-21-16(14-20)11-12-28-24(21)27;2*3-2(4,5)1(6)7/h2-8,11-16,18,26,32H,9-10,17H2,1H3,(H2,29,30)(H,31,33);2-14,23,30H,15H2,1H3,(H2,27,28)(H,29,31);2*(H,6,7).

What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1268.12 g/mol, XLogP of 10.29, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-bromophenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-cyclopropylphenyl)-N-[(2-methylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157180805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).