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

C42H22F6N6O8 — CID 166787936

IUPAC(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-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)cn7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3=O)nc1
InChIInChI=1S/C42H22F6N6O8/c43-41(44,45)31-15-23(53-35(55)27-7-1-19(13-29(27)37(53)57)39(59)61-33-11-3-21(49)17-51-33)5-9-25(31)26-10-6-24(16-32(26)42(46,47)48)54-36(56)28-8-2-20(14-30(28)38(54)58)40(60)62-34-12-4-22(50)18-52-34/h1-18H,49-50H2
InChIKeyRMVZXONMLWKAOC-UHFFFAOYSA-N
MW852.66 g/mol
LogP7.39
Rot. Bonds7

About (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-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]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 166787936) has the molecular formula C42H22F6N6O8 and a molecular weight of 852.66 g/mol. Its IUPAC name is (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-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]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID166787936
Molecular FormulaC42H22F6N6O8
Molecular Weight852.66 g/mol
Exact Mass852.14
IUPAC Name(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-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)cn7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3=O)nc1
InChIInChI=1S/C42H22F6N6O8/c43-41(44,45)31-15-23(53-35(55)27-7-1-19(13-29(27)37(53)57)39(59)61-33-11-3-21(49)17-51-33)5-9-25(31)26-10-6-24(16-32(26)42(46,47)48)54-36(56)28-8-2-20(14-30(28)38(54)58)40(60)62-34-12-4-22(50)18-52-34/h1-18H,49-50H2
InChIKeyRMVZXONMLWKAOC-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 (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-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 (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-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]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 166787936) is (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-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]-1,3-dioxoisoindol-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]-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)cn7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3=O)nc1.
What is the InChIKey of (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is RMVZXONMLWKAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F6N6O8/c43-41(44,45)31-15-23(53-35(55)27-7-1-19(13-29(27)37(53)57)39(59)61-33-11-3-21(49)17-51-33)5-9-25(31)26-10-6-24(16-32(26)42(46,47)48)54-36(56)28-8-2-20(14-30(28)38(54)58)40(60)62-34-12-4-22(50)18-52-34/h1-18H,49-50H2.
What are the key properties of (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-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]-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 (5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 166787936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).