[2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one)

C124H126F13N21O11+4 — CID 159269156

About [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one)

[2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one) (PubChem CID 159269156) has the molecular formula C124H126F13N21O11+4 and a molecular weight of 2333.48 g/mol. Its IUPAC name is [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one).

Molecular Properties

• Compound Name: [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one)
• PubChem CID: 159269156
• Molecular Formula: C124H126F13N21O11+4
• Molecular Weight: 2333.48 g/mol
• Exact Mass: 2331.97
• IUPAC Name: [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one)
• SMILES: CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)N3CCc4cc(C[NH3+])ccc4C3=O)[nH]c2C)cc1.Nc1n[nH]c2cc(-c3cnc([C@H](Cc4ccccc4)N4CCc5cc(C[NH3+])ccc5C4=O)[nH]3)ccc12.Nc1n[nH]c2cc(CC(=O)[C@H](Cc3ccccc3)N3CCc4cc(C[NH3+])ccc4C3=O)ccc12.[NH3+]Cc1ccc2c(c1)CCN([C@@H](Cc1ccccc1)c1ncc(-c3cccc(F)c3)[nH]1)C2=O
• InChI: InChI=1S/C30H31N5O3.C28H27N7O.C27H25FN4O.C27H27N5O2.4C3H3F3O/c1-19-27(22-9-11-24(12-10-22)33-30(37)38-2)34-28(32-19)26(17-20-6-4-3-5-7-20)35-15-14-23-16-21(18-31)8-13-25(23)29(35)36;29-15-18-6-8-21-19(12-18)10-11-35(28(21)36)25(13-17-4-2-1-3-5-17)27-31-16-24(32-27)20-7-9-22-23(14-20)33-34-26(22)30;28-22-8-4-7-21(15-22)24-17-30-26(31-24)25(14-18-5-2-1-3-6-18)32-12-11-20-13-19(16-29)9-10-23(20)27(32)33;28-16-19-7-8-21-20(12-19)10-11-32(27(21)34)24(14-17-4-2-1-3-5-17)25(33)15-18-6-9-22-23(13-18)30-31-26(22)29;4*1-2(7)3(4,5)6/h3-13,16,26H,14-15,17-18,31H2,1-2H3,(H,32,34)(H,33,37);1-9,12,14,16,25H,10-11,13,15,29H2,(H,31,32)(H3,30,33,34);1-10,13,15,17,25H,11-12,14,16,29H2,(H,30,31);1-9,12-13,24H,10-11,14-16,28H2,(H3,29,30,31);4*1H3/p+4/t26-;2*25-;24-;;;;/m0000..../s1
• InChIKey: KXMFZCLKDSTXTH-JUPNWOILSA-R
• XLogP: 18.35
• TPSA: 510.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2333.48
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one)?

The IUPAC name of [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one) (CID 159269156) is [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one).

What is the SMILES notation for [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one)?

The canonical SMILES for [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one) is CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)N3CCc4cc(C[NH3+])ccc4C3=O)[nH]c2C)cc1.Nc1n[nH]c2cc(-c3cnc([C@H](Cc4ccccc4)N4CCc5cc(C[NH3+])ccc5C4=O)[nH]3)ccc12.Nc1n[nH]c2cc(CC(=O)[C@H](Cc3ccccc3)N3CCc4cc(C[NH3+])ccc4C3=O)ccc12.[NH3+]Cc1ccc2c(c1)CCN([C@@H](Cc1ccccc1)c1ncc(-c3cccc(F)c3)[nH]1)C2=O.

What is the InChIKey of [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one)?

The InChIKey is KXMFZCLKDSTXTH-JUPNWOILSA-R. The full InChI is InChI=1S/C30H31N5O3.C28H27N7O.C27H25FN4O.C27H27N5O2.4C3H3F3O/c1-19-27(22-9-11-24(12-10-22)33-30(37)38-2)34-28(32-19)26(17-20-6-4-3-5-7-20)35-15-14-23-16-21(18-31)8-13-25(23)29(35)36;29-15-18-6-8-21-19(12-18)10-11-35(28(21)36)25(13-17-4-2-1-3-5-17)27-31-16-24(32-27)20-7-9-22-23(14-20)33-34-26(22)30;28-22-8-4-7-21(15-22)24-17-30-26(31-24)25(14-18-5-2-1-3-6-18)32-12-11-20-13-19(16-29)9-10-23(20)27(32)33;28-16-19-7-8-21-20(12-19)10-11-32(27(21)34)24(14-17-4-2-1-3-5-17)25(33)15-18-6-9-22-23(13-18)30-31-26(22)29;4*1-2(7)3(4,5)6/h3-13,16,26H,14-15,17-18,31H2,1-2H3,(H,32,34)(H,33,37);1-9,12,14,16,25H,10-11,13,15,29H2,(H,31,32)(H3,30,33,34);1-10,13,15,17,25H,11-12,14,16,29H2,(H,30,31);1-9,12-13,24H,10-11,14-16,28H2,(H3,29,30,31);4*1H3/p+4/t26-;2*25-;24-;;;;/m0000..../s1.

What are the key properties of [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one)?

[2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one) has a molecular weight of 2333.48 g/mol, XLogP of 18.35, 26 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(2S)-4-(3-amino-1H-indazol-6-yl)-3-oxo-1-phenylbutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(1S)-1-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;tetrakis(1,1,1-trifluoropropan-2-one) is sourced from PubChem (CID 159269156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).