[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate

C36H37F4N5O9S — CID 87454278

IUPAC[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCOC(=O)N(OC(=O)C(F)(F)F)c1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2cc(OC)c(OC)cc2F)c1
InChIInChI=1S/C36H37F4N5O9S/c1-19(2)55(49,50)30-11-9-22(45(35(48)53-5)54-34(47)36(38,39)40)16-25(30)27-7-6-14-44(27)33(46)31(24-17-28(51-3)29(52-4)18-26(24)37)43-21-8-10-23-20(15-21)12-13-42-32(23)41/h8-13,15-19,27,31,43H,6-7,14H2,1-5H3,(H2,41,42)/t27-,31+/m1/s1
InChIKeyLWGBVFKDFYJVGO-JOMNFKBKSA-N
MW791.78 g/mol
LogP6.27
Rot. Bonds10

About [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate

[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate (PubChem CID 87454278) has the molecular formula C36H37F4N5O9S and a molecular weight of 791.78 g/mol. Its IUPAC name is [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate
PubChem CID87454278
Molecular FormulaC36H37F4N5O9S
Molecular Weight791.78 g/mol
Exact Mass791.22
IUPAC Name[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCOC(=O)N(OC(=O)C(F)(F)F)c1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2cc(OC)c(OC)cc2F)c1
InChIInChI=1S/C36H37F4N5O9S/c1-19(2)55(49,50)30-11-9-22(45(35(48)53-5)54-34(47)36(38,39)40)16-25(30)27-7-6-14-44(27)33(46)31(24-17-28(51-3)29(52-4)18-26(24)37)43-21-8-10-23-20(15-21)12-13-42-32(23)41/h8-13,15-19,27,31,43H,6-7,14H2,1-5H3,(H2,41,42)/t27-,31+/m1/s1
InChIKeyLWGBVFKDFYJVGO-JOMNFKBKSA-N
XLogP6.27
TPSA179.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.78
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate (CID 87454278) is [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate is COC(=O)N(OC(=O)C(F)(F)F)c1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2cc(OC)c(OC)cc2F)c1.
What is the InChIKey of [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate?
The InChIKey is LWGBVFKDFYJVGO-JOMNFKBKSA-N. The full InChI is InChI=1S/C36H37F4N5O9S/c1-19(2)55(49,50)30-11-9-22(45(35(48)53-5)54-34(47)36(38,39)40)16-25(30)27-7-6-14-44(27)33(46)31(24-17-28(51-3)29(52-4)18-26(24)37)43-21-8-10-23-20(15-21)12-13-42-32(23)41/h8-13,15-19,27,31,43H,6-7,14H2,1-5H3,(H2,41,42)/t27-,31+/m1/s1.
What are the key properties of [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate?
[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate has a molecular weight of 791.78 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87454278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).