(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate

C42H25F3N6O8 — CID 159302914

About (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate

(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 159302914) has the molecular formula C42H25F3N6O8 and a molecular weight of 798.69 g/mol. Its IUPAC name is (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 159302914
• Molecular Formula: C42H25F3N6O8
• Molecular Weight: 798.69 g/mol
• Exact Mass: 798.17
• IUPAC Name: (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ccc(N)nc4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(N)nc4)cc3C2=O)cc1C(F)(F)F
• InChI: InChI=1S/C42H25F3N6O8/c1-20-14-23(50-36(52)29-8-2-21(15-31(29)38(50)54)40(56)58-25-6-12-34(46)48-18-25)4-10-27(20)28-11-5-24(17-33(28)42(43,44)45)51-37(53)30-9-3-22(16-32(30)39(51)55)41(57)59-26-7-13-35(47)49-19-26/h2-19H,1H3,(H2,46,48)(H2,47,49)
• InChIKey: KACAKWNJLRKGPU-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 205.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.69
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 159302914) is (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ccc(N)nc4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(N)nc4)cc3C2=O)cc1C(F)(F)F.

What is the InChIKey of (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is KACAKWNJLRKGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25F3N6O8/c1-20-14-23(50-36(52)29-8-2-21(15-31(29)38(50)54)40(56)58-25-6-12-34(46)48-18-25)4-10-27(20)28-11-5-24(17-33(28)42(43,44)45)51-37(53)30-9-3-22(16-32(30)39(51)55)41(57)59-26-7-13-35(47)49-19-26/h2-19H,1H3,(H2,46,48)(H2,47,49).

What are the key properties of (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate?

(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 798.69 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 159302914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).