tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid)

C116H84F12N16O28 — CID 158858396

IUPACtetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid)
SMILESO=C(O)/C=C\C(=O)O.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=CO/C=C\C(=O)O.O=CO/C=C\C(=O)O.O=CO/C=C\C(=O)O
InChIInChI=1S/4C25H17F3N4O3.4C4H4O4/c4*26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23;3*5-3-8-2-1-4(6)7;5-3(6)1-2-4(7)8/h4*1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33);3*1-3H,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;;;;4*2-1-/t4*20-,21-,22-;;;;/m0000..../s1
InChIKeyQJNDKMDKAOWLEM-DLDBSKOBSA-N
MW2378.01 g/mol
LogP20.17
Rot. Bonds23

About tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid)

tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid) (PubChem CID 158858396) has the molecular formula C116H84F12N16O28 and a molecular weight of 2378.01 g/mol. Its IUPAC name is tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid).

Molecular Properties

Compound Nametetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid)
PubChem CID158858396
Molecular FormulaC116H84F12N16O28
Molecular Weight2378.01 g/mol
Exact Mass2376.54
IUPAC Nametetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid)
SMILESO=C(O)/C=C\C(=O)O.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=CO/C=C\C(=O)O.O=CO/C=C\C(=O)O.O=CO/C=C\C(=O)O
InChIInChI=1S/4C25H17F3N4O3.4C4H4O4/c4*26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23;3*5-3-8-2-1-4(6)7;5-3(6)1-2-4(7)8/h4*1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33);3*1-3H,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;;;;4*2-1-/t4*20-,21-,22-;;;;/m0000..../s1
InChIKeyQJNDKMDKAOWLEM-DLDBSKOBSA-N
XLogP20.17
TPSA621.92 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002378.01
LogP ≤ 520.17
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Lifirafenib
CID 89670174
5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 89670173
5-[[1-(6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71620741
2-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3H-benzimidazole-5-carboxamide
CID 71621047
5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71622943
5-[[(1R,1aS,6bR)-1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 89670187
5-[[(1aR,6bS)-1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 124081233
5-[[1-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71621045
5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71621205
5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71621373
5-((1-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-5-yl)oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
CID 71622942
5-[[(1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 89670175

Frequently Asked Questions

What is the IUPAC name of tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid)?
The IUPAC name of tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid) (CID 158858396) is tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid).
What is the SMILES notation for tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid)?
The canonical SMILES for tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid) is O=C(O)/C=C\C(=O)O.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=CO/C=C\C(=O)O.O=CO/C=C\C(=O)O.O=CO/C=C\C(=O)O.
What is the InChIKey of tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid)?
The InChIKey is QJNDKMDKAOWLEM-DLDBSKOBSA-N. The full InChI is InChI=1S/4C25H17F3N4O3.4C4H4O4/c4*26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23;3*5-3-8-2-1-4(6)7;5-3(6)1-2-4(7)8/h4*1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33);3*1-3H,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;;;;4*2-1-/t4*20-,21-,22-;;;;/m0000..../s1.
What are the key properties of tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid)?
tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid) has a molecular weight of 2378.01 g/mol, XLogP of 20.17, 23 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);(Z)-but-2-enedioic acid;tris((Z)-3-formyloxyprop-2-enoic acid) is sourced from PubChem (CID 158858396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).