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

C43H24F6N6O8 — CID 158642867

IUPAC(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)cn1
InChIInChI=1S/C43H24F6N6O8/c44-42(45,46)41(43(47,48)49,23-3-7-25(8-4-23)54-35(56)29-13-1-21(17-31(29)37(54)58)39(60)62-27-11-15-33(50)52-19-27)24-5-9-26(10-6-24)55-36(57)30-14-2-22(18-32(30)38(55)59)40(61)63-28-12-16-34(51)53-20-28/h1-20H,(H2,50,52)(H2,51,53)
InChIKeyZUFQCOBYCDAYNW-UHFFFAOYSA-N
MW866.69 g/mol
LogP7.09
Rot. Bonds8

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

(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158642867) has the molecular formula C43H24F6N6O8 and a molecular weight of 866.69 g/mol. Its IUPAC name is (6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID158642867
Molecular FormulaC43H24F6N6O8
Molecular Weight866.69 g/mol
Exact Mass866.16
IUPAC Name(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)cn1
InChIInChI=1S/C43H24F6N6O8/c44-42(45,46)41(43(47,48)49,23-3-7-25(8-4-23)54-35(56)29-13-1-21(17-31(29)37(54)58)39(60)62-27-11-15-33(50)52-19-27)24-5-9-26(10-6-24)55-36(57)30-14-2-22(18-32(30)38(55)59)40(61)63-28-12-16-34(51)53-20-28/h1-20H,(H2,50,52)(H2,51,53)
InChIKeyZUFQCOBYCDAYNW-UHFFFAOYSA-N
XLogP7.09
TPSA205.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.69
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158642867) is (6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)cn1.
What is the InChIKey of (6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZUFQCOBYCDAYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F6N6O8/c44-42(45,46)41(43(47,48)49,23-3-7-25(8-4-23)54-35(56)29-13-1-21(17-31(29)37(54)58)39(60)62-27-11-15-33(50)52-19-27)24-5-9-26(10-6-24)55-36(57)30-14-2-22(18-32(30)38(55)59)40(61)63-28-12-16-34(51)53-20-28/h1-20H,(H2,50,52)(H2,51,53).
What are the key properties of (6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?
(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 866.69 g/mol, XLogP of 7.09, 8 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-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158642867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).