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

C33H30ClF3N4O7S — CID 87454969

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

(2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 87454969) has the molecular formula C33H30ClF3N4O7S and a molecular weight of 719.14 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
• PubChem CID: 87454969
• Molecular Formula: C33H30ClF3N4O7S
• Molecular Weight: 719.14 g/mol
• Exact Mass: 718.15
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
• SMILES: CCS(=O)(=O)c1ccccc1C1C(C(=O)OC(=O)C(F)(F)F)CCN1C(=O)[C@H](Nc1ccc2c(N)nccc2c1)c1ccc(Cl)c(OC)c1
• InChI: InChI=1S/C33H30ClF3N4O7S/c1-3-49(45,46)26-7-5-4-6-22(26)28-23(31(43)48-32(44)33(35,36)37)13-15-41(28)30(42)27(19-8-11-24(34)25(17-19)47-2)40-20-9-10-21-18(16-20)12-14-39-29(21)38/h4-12,14,16-17,23,27-28,40H,3,13,15H2,1-2H3,(H2,38,39)/t23?,27-,28?/m1/s1
• InChIKey: OXFQFUDEMUBOAT-OXOHJMPHSA-N
• XLogP: 5.65
• TPSA: 157.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.14
LogP ≤ 5	5.65
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-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate (CID 87454969) is (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate is CCS(=O)(=O)c1ccccc1C1C(C(=O)OC(=O)C(F)(F)F)CCN1C(=O)[C@H](Nc1ccc2c(N)nccc2c1)c1ccc(Cl)c(OC)c1.

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

The InChIKey is OXFQFUDEMUBOAT-OXOHJMPHSA-N. The full InChI is InChI=1S/C33H30ClF3N4O7S/c1-3-49(45,46)26-7-5-4-6-22(26)28-23(31(43)48-32(44)33(35,36)37)13-15-41(28)30(42)27(19-8-11-24(34)25(17-19)47-2)40-20-9-10-21-18(16-20)12-14-39-29(21)38/h4-12,14,16-17,23,27-28,40H,3,13,15H2,1-2H3,(H2,38,39)/t23?,27-,28?/m1/s1.

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

(2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 719.14 g/mol, XLogP of 5.65, 9 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-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 87454969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).