tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one

C135H117F3N20O17S — CID 158271949

About tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one

tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 158271949) has the molecular formula C135H117F3N20O17S and a molecular weight of 2380.60 g/mol. Its IUPAC name is tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one
• PubChem CID: 158271949
• Molecular Formula: C135H117F3N20O17S
• Molecular Weight: 2380.60 g/mol
• Exact Mass: 2378.86
• IUPAC Name: tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one
• SMILES: CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cc(F)cc(F)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3C2=O)n1.Cc1cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)cc(C(=O)O)c1C.Cc1cc(F)c(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nccn3C(C)C)n1)C2.Cc1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)cc1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C28H26N4O3.C27H23FN4O3.C26H24N4O3S.C26H24N4O.C25H20F2N4O.3CO2/c1-16(2)31-11-10-29-26(31)24-6-5-7-25(30-24)32-15-20-9-8-19(13-23(20)27(32)33)21-12-17(3)18(4)22(14-21)28(34)35;1-15(2)31-10-9-29-25(31)23-5-4-6-24(30-23)32-14-18-8-7-17(12-20(18)26(32)33)19-13-21(27(34)35)22(28)11-16(19)3;1-17(2)29-13-12-27-25(29)23-8-5-9-24(28-23)30-16-20-11-10-19(15-22(20)26(30)31)18-6-4-7-21(14-18)34(3,32)33;1-17(2)29-14-13-27-25(29)23-5-4-6-24(28-23)30-16-21-12-11-20(15-22(21)26(30)31)19-9-7-18(3)8-10-19;1-15(2)30-9-8-28-24(30)22-4-3-5-23(29-22)31-14-17-7-6-16(12-21(17)25(31)32)18-10-19(26)13-20(27)11-18;3*2-1-3/h5-14,16H,15H2,1-4H3,(H,34,35);4-13,15H,14H2,1-3H3,(H,34,35);4-15,17H,16H2,1-3H3;4-15,17H,16H2,1-3H3;3-13,15H,14H2,1-2H3
• InChIKey: GJDJSKRNEAHQRU-UHFFFAOYSA-N
• XLogP: 25.47
• TPSA: 466.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2380.60
LogP ≤ 5	25.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one?

The IUPAC name of tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 158271949) is tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one.

What is the SMILES notation for tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one?

The canonical SMILES for tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one is CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cc(F)cc(F)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3C2=O)n1.Cc1cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)cc(C(=O)O)c1C.Cc1cc(F)c(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nccn3C(C)C)n1)C2.Cc1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)cc1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one?

The InChIKey is GJDJSKRNEAHQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3.C27H23FN4O3.C26H24N4O3S.C26H24N4O.C25H20F2N4O.3CO2/c1-16(2)31-11-10-29-26(31)24-6-5-7-25(30-24)32-15-20-9-8-19(13-23(20)27(32)33)21-12-17(3)18(4)22(14-21)28(34)35;1-15(2)31-10-9-29-25(31)23-5-4-6-24(30-23)32-14-18-8-7-17(12-20(18)26(32)33)19-13-21(27(34)35)22(28)11-16(19)3;1-17(2)29-13-12-27-25(29)23-8-5-9-24(28-23)30-16-20-11-10-19(15-22(20)26(30)31)18-6-4-7-21(14-18)34(3,32)33;1-17(2)29-14-13-27-25(29)23-5-4-6-24(28-23)30-16-21-12-11-20(15-22(21)26(30)31)19-9-7-18(3)8-10-19;1-15(2)30-9-8-28-24(30)22-4-3-5-23(29-22)31-14-17-7-6-16(12-21(17)25(31)32)18-10-19(26)13-20(27)11-18;3*2-1-3/h5-14,16H,15H2,1-4H3,(H,34,35);4-13,15H,14H2,1-3H3,(H,34,35);4-15,17H,16H2,1-3H3;4-15,17H,16H2,1-3H3;3-13,15H,14H2,1-2H3;;;.

What are the key properties of tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one?

tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 2380.60 g/mol, XLogP of 25.47, 23 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);6-(3,5-difluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2,3-dimethyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;6-(4-methylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(3-methylsulfonylphenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 158271949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).