[1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

C34H36F3N5O7S — CID 69275091

About [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69275091) has the molecular formula C34H36F3N5O7S and a molecular weight of 715.75 g/mol. Its IUPAC name is [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69275091
• Molecular Formula: C34H36F3N5O7S
• Molecular Weight: 715.75 g/mol
• Exact Mass: 715.23
• IUPAC Name: [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nncc3c2)(OC(=O)C(F)(F)F)C(=O)N(C)Cc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C
• InChI: InChI=1S/C34H36F3N5O7S/c1-5-47-28-17-23(10-15-27(28)48-20(2)3)33(49-32(44)34(35,36)37,40-24-11-14-26-22(16-24)18-39-41-30(26)38)31(43)42(4)19-21-8-6-7-9-29(21)50(45,46)25-12-13-25/h6-11,14-18,20,25,40H,5,12-13,19H2,1-4H3,(H2,38,41)
• InChIKey: LMXAEJSXLXPVGH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 163.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.75
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69275091) is [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is CCOc1cc(C(Nc2ccc3c(N)nncc3c2)(OC(=O)C(F)(F)F)C(=O)N(C)Cc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C.

What is the InChIKey of [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is LMXAEJSXLXPVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O7S/c1-5-47-28-17-23(10-15-27(28)48-20(2)3)33(49-32(44)34(35,36)37,40-24-11-14-26-22(16-24)18-39-41-30(26)38)31(43)42(4)19-21-8-6-7-9-29(21)50(45,46)25-12-13-25/h6-11,14-18,20,25,40H,5,12-13,19H2,1-4H3,(H2,38,41).

What are the key properties of [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 715.75 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-aminophthalazin-6-yl)amino]-2-[(2-cyclopropylsulfonylphenyl)methyl-methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69275091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).