(2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate

C35H34F4N4O7S — CID 87652638

About (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate

(2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 87652638) has the molecular formula C35H34F4N4O7S and a molecular weight of 730.74 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
• PubChem CID: 87652638
• Molecular Formula: C35H34F4N4O7S
• Molecular Weight: 730.74 g/mol
• Exact Mass: 730.21
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
• SMILES: CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC(C(=O)OC(=O)C(F)(F)F)C2c2ccccc2S(=O)(=O)C(C)C)c1
• InChI: InChI=1S/C35H34F4N4O7S/c1-4-49-22-10-12-27(36)26(18-22)29(42-21-9-11-23-20(17-21)13-15-41-31(23)40)32(44)43-16-14-25(33(45)50-34(46)35(37,38)39)30(43)24-7-5-6-8-28(24)51(47,48)19(2)3/h5-13,15,17-19,25,29-30,42H,4,14,16H2,1-3H3,(H2,40,41)/t25?,29-,30?/m1/s1
• InChIKey: PHCDEXDJCVBZRT-OOPLUELOSA-N
• XLogP: 5.91
• TPSA: 157.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate (CID 87652638) is (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate is CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC(C(=O)OC(=O)C(F)(F)F)C2c2ccccc2S(=O)(=O)C(C)C)c1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?

The InChIKey is PHCDEXDJCVBZRT-OOPLUELOSA-N. The full InChI is InChI=1S/C35H34F4N4O7S/c1-4-49-22-10-12-27(36)26(18-22)29(42-21-9-11-23-20(17-21)13-15-41-31(23)40)32(44)43-16-14-25(33(45)50-34(46)35(37,38)39)30(43)24-7-5-6-8-28(24)51(47,48)19(2)3/h5-13,15,17-19,25,29-30,42H,4,14,16H2,1-3H3,(H2,40,41)/t25?,29-,30?/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?

(2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 730.74 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 87652638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).