3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C23H23F3N6O5S — CID 22883538

About 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 22883538) has the molecular formula C23H23F3N6O5S and a molecular weight of 552.54 g/mol. Its IUPAC name is 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22883538
• Molecular Formula: C23H23F3N6O5S
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.14
• IUPAC Name: 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1
• InChI: InChI=1S/C21H22N6O3S.C2HF3O2/c22-19(23)15-3-1-2-13(10-15)12-27-9-7-18(21(27)28)26-31(29,30)16-4-5-17-14(11-16)6-8-25-20(17)24;3-2(4,5)1(6)7/h1-6,8,10-11,18,26H,7,9,12H2,(H3,22,23)(H2,24,25);(H,6,7)/t18-;/m0./s1
• InChIKey: OBTQOVBQNKDCIW-FERBBOLQSA-N
• XLogP: 1.81
• TPSA: 192.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 22883538) is 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1.

What is the InChIKey of 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is OBTQOVBQNKDCIW-FERBBOLQSA-N. The full InChI is InChI=1S/C21H22N6O3S.C2HF3O2/c22-19(23)15-3-1-2-13(10-15)12-27-9-7-18(21(27)28)26-31(29,30)16-4-5-17-14(11-16)6-8-25-20(17)24;3-2(4,5)1(6)7/h1-6,8,10-11,18,26H,7,9,12H2,(H3,22,23)(H2,24,25);(H,6,7)/t18-;/m0./s1.

What are the key properties of 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.54 g/mol, XLogP of 1.81, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22883538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).