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

C35H35F4N5O8S — CID 87454949

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

[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate (PubChem CID 87454949) has the molecular formula C35H35F4N5O8S and a molecular weight of 761.75 g/mol. Its IUPAC name is [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate
• PubChem CID: 87454949
• Molecular Formula: C35H35F4N5O8S
• Molecular Weight: 761.75 g/mol
• Exact Mass: 761.21
• IUPAC Name: [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate
• SMILES: 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)c2ccc(F)c(OC)c2)c1
• InChI: InChI=1S/C35H35F4N5O8S/c1-19(2)53(48,49)29-12-9-23(44(34(47)51-4)52-33(46)35(37,38)39)18-25(29)27-6-5-15-43(27)32(45)30(21-7-11-26(36)28(17-21)50-3)42-22-8-10-24-20(16-22)13-14-41-31(24)40/h7-14,16-19,27,30,42H,5-6,15H2,1-4H3,(H2,40,41)/t27-,30-/m1/s1
• InChIKey: LREGMXQFNGKSBV-POURPWNDSA-N
• XLogP: 6.26
• TPSA: 170.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• 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-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate (CID 87454949) is [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)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)c2ccc(F)c(OC)c2)c1.

What is the InChIKey of [3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate?

The InChIKey is LREGMXQFNGKSBV-POURPWNDSA-N. The full InChI is InChI=1S/C35H35F4N5O8S/c1-19(2)53(48,49)29-12-9-23(44(34(47)51-4)52-33(46)35(37,38)39)18-25(29)27-6-5-15-43(27)32(45)30(21-7-11-26(36)28(17-21)50-3)42-22-8-10-24-20(16-22)13-14-41-31(24)40/h7-14,16-19,27,30,42H,5-6,15H2,1-4H3,(H2,40,41)/t27-,30-/m1/s1.

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

[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate has a molecular weight of 761.75 g/mol, XLogP of 6.26, 9 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-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-methoxycarbonyl-4-propan-2-ylsulfonylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87454949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).