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

C35H35F4N5O8S — CID 87454934

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

[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate (PubChem CID 87454934) has the molecular formula C35H35F4N5O8S and a molecular weight of 761.75 g/mol. Its IUPAC name is [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate
• PubChem CID: 87454934
• Molecular Formula: C35H35F4N5O8S
• Molecular Weight: 761.75 g/mol
• Exact Mass: 761.21
• IUPAC Name: [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate
• SMILES: CCOc1ccc(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/C35H35F4N5O8S/c1-4-51-23-10-12-27(36)25(19-23)30(42-21-8-11-24-20(17-21)14-15-41-31(24)40)32(45)43-16-6-7-28(43)26-18-22(9-13-29(26)53(48,49)5-2)44(34(47)50-3)52-33(46)35(37,38)39/h8-15,17-19,28,30,42H,4-7,16H2,1-3H3,(H2,40,41)/t28-,30+/m1/s1
• InChIKey: NWQDDBJQHFNPIN-DGPALRBDSA-N
• XLogP: 6.26
• TPSA: 170.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.75
LogP ≤ 5	6.26
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-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate (CID 87454934) is [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate is CCOc1ccc(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-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate?

The InChIKey is NWQDDBJQHFNPIN-DGPALRBDSA-N. The full InChI is InChI=1S/C35H35F4N5O8S/c1-4-51-23-10-12-27(36)25(19-23)30(42-21-8-11-24-20(17-21)14-15-41-31(24)40)32(45)43-16-6-7-28(43)26-18-22(9-13-29(26)53(48,49)5-2)44(34(47)50-3)52-33(46)35(37,38)39/h8-15,17-19,28,30,42H,4-7,16H2,1-3H3,(H2,40,41)/t28-,30+/m1/s1.

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

[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate has a molecular weight of 761.75 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-ethylsulfonyl-N-methoxycarbonylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87454934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).