(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

C42H24F6N6O7 — CID 166787861

IUPAC(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)cn7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C42H24F6N6O7/c43-41(44,45)32-15-25(53-19-22-2-1-20(13-30(22)36(53)55)39(58)60-34-11-4-23(49)17-51-34)6-9-27(32)28-10-7-26(16-33(28)42(46,47)48)54-37(56)29-8-3-21(14-31(29)38(54)57)40(59)61-35-12-5-24(50)18-52-35/h1-18H,19,49-50H2
InChIKeyADTCEADIYQCUEU-UHFFFAOYSA-N
MW838.68 g/mol
LogP7.74
Rot. Bonds7

About (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 166787861) has the molecular formula C42H24F6N6O7 and a molecular weight of 838.68 g/mol. Its IUPAC name is (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID166787861
Molecular FormulaC42H24F6N6O7
Molecular Weight838.68 g/mol
Exact Mass838.16
IUPAC Name(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)cn7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C42H24F6N6O7/c43-41(44,45)32-15-25(53-19-22-2-1-20(13-30(22)36(53)55)39(58)60-34-11-4-23(49)17-51-34)6-9-27(32)28-10-7-26(16-33(28)42(46,47)48)54-37(56)29-8-3-21(14-31(29)38(54)57)40(59)61-35-12-5-24(50)18-52-35/h1-18H,19,49-50H2
InChIKeyADTCEADIYQCUEU-UHFFFAOYSA-N
XLogP7.74
TPSA188.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.68
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 166787861) is (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)cn7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3)nc1.
What is the InChIKey of (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ADTCEADIYQCUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F6N6O7/c43-41(44,45)32-15-25(53-19-22-2-1-20(13-30(22)36(53)55)39(58)60-34-11-4-23(49)17-51-34)6-9-27(32)28-10-7-26(16-33(28)42(46,47)48)54-37(56)29-8-3-21(14-31(29)38(54)57)40(59)61-35-12-5-24(50)18-52-35/h1-18H,19,49-50H2.
What are the key properties of (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 838.68 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 166787861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).