[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate

C36H37F4N5O8S — CID 87454868

About [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate

[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate (PubChem CID 87454868) 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-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate
• PubChem CID: 87454868
• Molecular Formula: C36H37F4N5O8S
• Molecular Weight: 775.78 g/mol
• Exact Mass: 775.23
• IUPAC Name: [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate
• SMILES: CCc1cc(OC)c(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(N(OC(=O)C(F)(F)F)C(=O)OC)ccc2S(=O)(=O)CC)c1
• InChI: InChI=1S/C36H37F4N5O8S/c1-5-20-16-26(30(37)28(17-20)51-3)31(43-22-9-11-24-21(18-22)13-14-42-32(24)41)33(46)44-15-7-8-27(44)25-19-23(10-12-29(25)54(49,50)6-2)45(35(48)52-4)53-34(47)36(38,39)40/h9-14,16-19,27,31,43H,5-8,15H2,1-4H3,(H2,41,42)/t27-,31-/m1/s1
• InChIKey: HANQYHDPJNAMGY-DLFZDVPBSA-N
• XLogP: 6.43
• TPSA: 170.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.78
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate (CID 87454868) is [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate is CCc1cc(OC)c(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(N(OC(=O)C(F)(F)F)C(=O)OC)ccc2S(=O)(=O)CC)c1.

What is the InChIKey of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate?

The InChIKey is HANQYHDPJNAMGY-DLFZDVPBSA-N. The full InChI is InChI=1S/C36H37F4N5O8S/c1-5-20-16-26(30(37)28(17-20)51-3)31(43-22-9-11-24-21(18-22)13-14-42-32(24)41)33(46)44-15-7-8-27(44)25-19-23(10-12-29(25)54(49,50)6-2)45(35(48)52-4)53-34(47)36(38,39)40/h9-14,16-19,27,31,43H,5-8,15H2,1-4H3,(H2,41,42)/t27-,31-/m1/s1.

What are the key properties of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate?

[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate has a molecular weight of 775.78 g/mol, XLogP of 6.43, 10 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-ethyl-2-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87454868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).