[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate

C36H37F4N5O8S — CID 87454597

IUPAC[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCCOC(=O)N(OC(=O)C(F)(F)F)c1ccc(S(=O)(=O)CC)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(OCC)ccc2F)c1
InChIInChI=1S/C36H37F4N5O8S/c1-4-51-24-11-13-28(37)26(20-24)31(43-22-9-12-25-21(18-22)15-16-42-32(25)41)33(46)44-17-7-8-29(44)27-19-23(10-14-30(27)54(49,50)6-3)45(35(48)52-5-2)53-34(47)36(38,39)40/h9-16,18-20,29,31,43H,4-8,17H2,1-3H3,(H2,41,42)/t29-,31-/m1/s1
InChIKeyPJDWZYOJHHXHGN-BVRKHOPBSA-N
MW775.78 g/mol
LogP6.65
Rot. Bonds11

About [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate

[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate (PubChem CID 87454597) has the molecular formula C36H37F4N5O8S and a molecular weight of 775.78 g/mol. Its IUPAC name is [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate
PubChem CID87454597
Molecular FormulaC36H37F4N5O8S
Molecular Weight775.78 g/mol
Exact Mass775.23
IUPAC Name[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCCOC(=O)N(OC(=O)C(F)(F)F)c1ccc(S(=O)(=O)CC)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(OCC)ccc2F)c1
InChIInChI=1S/C36H37F4N5O8S/c1-4-51-24-11-13-28(37)26(20-24)31(43-22-9-12-25-21(18-22)15-16-42-32(25)41)33(46)44-17-7-8-29(44)27-19-23(10-14-30(27)54(49,50)6-3)45(35(48)52-5-2)53-34(47)36(38,39)40/h9-16,18-20,29,31,43H,4-8,17H2,1-3H3,(H2,41,42)/t29-,31-/m1/s1
InChIKeyPJDWZYOJHHXHGN-BVRKHOPBSA-N
XLogP6.65
TPSA170.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.78
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate (CID 87454597) is [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate is CCOC(=O)N(OC(=O)C(F)(F)F)c1ccc(S(=O)(=O)CC)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(OCC)ccc2F)c1.
What is the InChIKey of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate?
The InChIKey is PJDWZYOJHHXHGN-BVRKHOPBSA-N. The full InChI is InChI=1S/C36H37F4N5O8S/c1-4-51-24-11-13-28(37)26(20-24)31(43-22-9-12-25-21(18-22)15-16-42-32(25)41)33(46)44-17-7-8-29(44)27-19-23(10-14-30(27)54(49,50)6-3)45(35(48)52-5-2)53-34(47)36(38,39)40/h9-16,18-20,29,31,43H,4-8,17H2,1-3H3,(H2,41,42)/t29-,31-/m1/s1.
What are the key properties of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate?
[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate has a molecular weight of 775.78 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87454597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).