1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone

C132H126F7N22O4+ — CID 158486095

About 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone

1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone (PubChem CID 158486095) has the molecular formula C132H126F7N22O4+ and a molecular weight of 2217.60 g/mol. Its IUPAC name is 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone
• PubChem CID: 158486095
• Molecular Formula: C132H126F7N22O4+
• Molecular Weight: 2217.60 g/mol
• Exact Mass: 2216.02
• IUPAC Name: 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone
• SMILES: C[n+]1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)n(-c2ccc3ccnc(N)c3c2)c1.Cc1cc(C(=O)Cc2cc(C(N)(CCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1ccc(C(N)(CCC2CC2)c2ccc(F)c(CC(=O)c3cc(C(F)(F)F)nn3C3=CCC4C=CN=C(N)C4=C3)c2)cc1
• InChI: InChI=1S/C34H33F4N5O.C33H30FN7O.C33H32FN5O.C32H30FN5O/c1-20-2-7-24(8-3-20)33(40,14-12-21-4-5-21)25-9-11-28(35)23(16-25)17-30(44)29-19-31(34(36,37)38)42-43(29)26-10-6-22-13-15-41-32(39)27(22)18-26;1-40-19-30(41(20-40)26-9-7-23-12-14-38-31(36)27(23)17-26)32(42)39-29-16-25(8-10-28(29)34)33(37,13-11-21-5-6-21)24-4-2-3-22(15-24)18-35;1-21-17-30(39(38-21)27-11-9-23-14-16-37-32(35)28(23)20-27)31(40)19-24-18-26(10-12-29(24)34)33(36,15-13-22-7-8-22)25-5-3-2-4-6-25;1-20-15-29(38(37-20)26-11-9-22-13-14-35-32(34)27(22)18-26)30(39)17-25-16-24(10-12-28(25)33)31(36-19-21-7-8-21)23-5-3-2-4-6-23/h2-3,7-11,13,15-16,18-19,21-22H,4-6,12,14,17,40H2,1H3,(H2,39,41);2-4,7-10,12,14-17,19-21H,5-6,11,13,37H2,1H3,(H2-,36,38,39,42);2-6,9-12,14,16-18,20,22H,7-8,13,15,19,36H2,1H3,(H2,35,37);2-6,9-16,18,21,31,36H,7-8,17,19H2,1H3,(H2,34,35)/p+1
• InChIKey: ATRYDDIZFKCWNO-UHFFFAOYSA-O
• XLogP: 24.16
• TPSA: 411.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2217.60
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone?

The IUPAC name of 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone (CID 158486095) is 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone.

What is the SMILES notation for 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone?

The canonical SMILES for 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone is C[n+]1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)n(-c2ccc3ccnc(N)c3c2)c1.Cc1cc(C(=O)Cc2cc(C(N)(CCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1ccc(C(N)(CCC2CC2)c2ccc(F)c(CC(=O)c3cc(C(F)(F)F)nn3C3=CCC4C=CN=C(N)C4=C3)c2)cc1.

What is the InChIKey of 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone?

The InChIKey is ATRYDDIZFKCWNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H33F4N5O.C33H30FN7O.C33H32FN5O.C32H30FN5O/c1-20-2-7-24(8-3-20)33(40,14-12-21-4-5-21)25-9-11-28(35)23(16-25)17-30(44)29-19-31(34(36,37)38)42-43(29)26-10-6-22-13-15-41-32(39)27(22)18-26;1-40-19-30(41(20-40)26-9-7-23-12-14-38-31(36)27(23)17-26)32(42)39-29-16-25(8-10-28(29)34)33(37,13-11-21-5-6-21)24-4-2-3-22(15-24)18-35;1-21-17-30(39(38-21)27-11-9-23-14-16-37-32(35)28(23)20-27)31(40)19-24-18-26(10-12-29(24)34)33(36,15-13-22-7-8-22)25-5-3-2-4-6-25;1-20-15-29(38(37-20)26-11-9-22-13-14-35-32(34)27(22)18-26)30(39)17-25-16-24(10-12-28(25)33)31(36-19-21-7-8-21)23-5-3-2-4-6-23/h2-3,7-11,13,15-16,18-19,21-22H,4-6,12,14,17,40H2,1H3,(H2,39,41);2-4,7-10,12,14-17,19-21H,5-6,11,13,37H2,1H3,(H2-,36,38,39,42);2-6,9-12,14,16-18,20,22H,7-8,13,15,19,36H2,1H3,(H2,35,37);2-6,9-16,18,21,31,36H,7-8,17,19H2,1H3,(H2,34,35)/p+1.

What are the key properties of 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone?

1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone has a molecular weight of 2217.60 g/mol, XLogP of 24.16, 35 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-amino-4a,5-dihydroisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]-2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]ethanone;N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-3-(1-aminoisoquinolin-7-yl)-1-methylimidazol-1-ium-4-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 158486095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).