(2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate

C34H32F4N4O7S — CID 87454896

About (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate

(2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 87454896) has the molecular formula C34H32F4N4O7S and a molecular weight of 716.71 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
• PubChem CID: 87454896
• Molecular Formula: C34H32F4N4O7S
• Molecular Weight: 716.71 g/mol
• Exact Mass: 716.19
• IUPAC Name: (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
• SMILES: CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@H](C(=O)OC(=O)C(F)(F)F)[C@@H]2c2ccccc2S(=O)(=O)CC)ccc1F
• InChI: InChI=1S/C34H32F4N4O7S/c1-3-48-26-18-20(9-12-25(26)35)28(41-21-10-11-22-19(17-21)13-15-40-30(22)39)31(43)42-16-14-24(32(44)49-33(45)34(36,37)38)29(42)23-7-5-6-8-27(23)50(46,47)4-2/h5-13,15,17-18,24,28-29,41H,3-4,14,16H2,1-2H3,(H2,39,40)/t24-,28+,29-/m0/s1
• InChIKey: QTMIMUDBKXXGEW-DOUMQJFESA-N
• XLogP: 5.52
• TPSA: 157.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.71
LogP ≤ 5	5.52
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) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate (CID 87454896) is (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate is CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@H](C(=O)OC(=O)C(F)(F)F)[C@@H]2c2ccccc2S(=O)(=O)CC)ccc1F.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?

The InChIKey is QTMIMUDBKXXGEW-DOUMQJFESA-N. The full InChI is InChI=1S/C34H32F4N4O7S/c1-3-48-26-18-20(9-12-25(26)35)28(41-21-10-11-22-19(17-21)13-15-40-30(22)39)31(43)42-16-14-24(32(44)49-33(45)34(36,37)38)29(42)23-7-5-6-8-27(23)50(46,47)4-2/h5-13,15,17-18,24,28-29,41H,3-4,14,16H2,1-2H3,(H2,39,40)/t24-,28+,29-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?

(2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 716.71 g/mol, XLogP of 5.52, 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) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 87454896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).