[1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

C32H32F3N3O7S — CID 69476970

About [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

[1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69476970) has the molecular formula C32H32F3N3O7S and a molecular weight of 659.68 g/mol. Its IUPAC name is [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69476970
• Molecular Formula: C32H32F3N3O7S
• Molecular Weight: 659.68 g/mol
• Exact Mass: 659.19
• IUPAC Name: [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cc(C(Nc2ccc3cnccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2ccccc2S(C)(=O)=O)ccc1OC(C)C
• InChI: InChI=1S/C32H32F3N3O7S/c1-5-43-27-17-24(11-13-26(27)44-20(2)3)31(45-30(40)32(33,34)35,38-25-12-10-22-18-36-15-14-21(22)16-25)29(39)37-19-23-8-6-7-9-28(23)46(4,41)42/h6-18,20,38H,5,19H2,1-4H3,(H,37,39)
• InChIKey: JPFMXURZCACECX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69476970) is [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is CCOc1cc(C(Nc2ccc3cnccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2ccccc2S(C)(=O)=O)ccc1OC(C)C.

What is the InChIKey of [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is JPFMXURZCACECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O7S/c1-5-43-27-17-24(11-13-26(27)44-20(2)3)31(45-30(40)32(33,34)35,38-25-12-10-22-18-36-15-14-21(22)16-25)29(39)37-19-23-8-6-7-9-28(23)46(4,41)42/h6-18,20,38H,5,19H2,1-4H3,(H,37,39).

What are the key properties of [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 659.68 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69476970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).