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

C42H22F6N6O8 — CID 166787879

IUPAC(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-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)nc7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3=O)cn1
InChIInChI=1S/C42H22F6N6O8/c43-41(44,45)31-15-21(53-35(55)27-7-1-19(13-29(27)37(53)57)39(59)61-23-5-11-33(49)51-17-23)3-9-25(31)26-10-4-22(16-32(26)42(46,47)48)54-36(56)28-8-2-20(14-30(28)38(54)58)40(60)62-24-6-12-34(50)52-18-24/h1-18H,(H2,49,51)(H2,50,52)
InChIKeyBULTZKRPRRNNPI-UHFFFAOYSA-N
MW852.66 g/mol
LogP7.39
Rot. Bonds7

About (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 166787879) has the molecular formula C42H22F6N6O8 and a molecular weight of 852.66 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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID166787879
Molecular FormulaC42H22F6N6O8
Molecular Weight852.66 g/mol
Exact Mass852.14
IUPAC Name(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-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)nc7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3=O)cn1
InChIInChI=1S/C42H22F6N6O8/c43-41(44,45)31-15-21(53-35(55)27-7-1-19(13-29(27)37(53)57)39(59)61-23-5-11-33(49)51-17-23)3-9-25(31)26-10-4-22(16-32(26)42(46,47)48)54-36(56)28-8-2-20(14-30(28)38(54)58)40(60)62-24-6-12-34(50)52-18-24/h1-18H,(H2,49,51)(H2,50,52)
InChIKeyBULTZKRPRRNNPI-UHFFFAOYSA-N
XLogP7.39
TPSA205.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.66
LogP ≤ 57.39
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-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-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 (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 166787879) is (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(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)nc7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3=O)cn1.
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-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BULTZKRPRRNNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F6N6O8/c43-41(44,45)31-15-21(53-35(55)27-7-1-19(13-29(27)37(53)57)39(59)61-23-5-11-33(49)51-17-23)3-9-25(31)26-10-4-22(16-32(26)42(46,47)48)54-36(56)28-8-2-20(14-30(28)38(54)58)40(60)62-24-6-12-34(50)52-18-24/h1-18H,(H2,49,51)(H2,50,52).
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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 852.66 g/mol, XLogP of 7.39, 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-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 166787879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).