2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid

C27H18F7N3O7S2 — CID 139571142

About 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid

2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid (PubChem CID 139571142) has the molecular formula C27H18F7N3O7S2 and a molecular weight of 693.58 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid
• PubChem CID: 139571142
• Molecular Formula: C27H18F7N3O7S2
• Molecular Weight: 693.58 g/mol
• Exact Mass: 693.05
• IUPAC Name: 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid
• SMILES: O=C(O)CN(c1ncc(N(CC(F)(F)F)S(=O)(=O)c2ccc(C(=O)C(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H18F7N3O7S2/c28-17-7-11-19(12-8-17)45(41,42)36(14-23(38)39)25-21-4-2-1-3-20(21)22(13-35-25)37(15-26(29,30)31)46(43,44)18-9-5-16(6-10-18)24(40)27(32,33)34/h1-13H,14-15H2,(H,38,39)
• InChIKey: AAWNGUNEQACWOO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 142.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid?

The IUPAC name of 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid (CID 139571142) is 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid.

What is the SMILES notation for 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid?

The canonical SMILES for 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid is O=C(O)CN(c1ncc(N(CC(F)(F)F)S(=O)(=O)c2ccc(C(=O)C(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid?

The InChIKey is AAWNGUNEQACWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F7N3O7S2/c28-17-7-11-19(12-8-17)45(41,42)36(14-23(38)39)25-21-4-2-1-3-20(21)22(13-35-25)37(15-26(29,30)31)46(43,44)18-9-5-16(6-10-18)24(40)27(32,33)34/h1-13H,14-15H2,(H,38,39).

What are the key properties of 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid?

2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid has a molecular weight of 693.58 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid is sourced from PubChem (CID 139571142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).