3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

C132H109FN24O14 — CID 160836938

About 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (PubChem CID 160836938) has the molecular formula C132H109FN24O14 and a molecular weight of 2274.48 g/mol. Its IUPAC name is 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
• PubChem CID: 160836938
• Molecular Formula: C132H109FN24O14
• Molecular Weight: 2274.48 g/mol
• Exact Mass: 2272.85
• IUPAC Name: 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
• SMILES: CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccc(C(=O)O)c4O)cc3C2=O)n1.Cc1c(C(=O)O)cccc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nccn3C(C)C)n1)C2.Cc1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)cc1C(=O)O.O=C(O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C4CC4)n2)C3)c1.O=C1c2cc(-c3ccc(-c4nn[nH]n4)cc3)ccc2CN1c1cccc(-c2nccn2C2CC2)n1
• InChI: InChI=1S/2C27H24N4O3.C26H19FN4O3.C26H20N8O.C26H22N4O4/c1-16(2)30-13-12-28-25(30)23-8-5-9-24(29-23)31-15-19-11-10-18(14-22(19)26(31)32)20-6-4-7-21(17(20)3)27(33)34;1-16(2)30-12-11-28-25(30)23-5-4-6-24(29-23)31-15-20-10-9-19(14-22(20)26(31)32)18-8-7-17(3)21(13-18)27(33)34;27-21-9-6-16(26(33)34)13-19(21)15-4-5-17-14-31(25(32)20(17)12-15)23-3-1-2-22(29-23)24-28-10-11-30(24)18-7-8-18;35-26-21-14-18(16-4-6-17(7-5-16)24-29-31-32-30-24)8-9-19(21)15-34(26)23-3-1-2-22(28-23)25-27-12-13-33(25)20-10-11-20;1-15(2)29-12-11-27-24(29)21-7-4-8-22(28-21)30-14-17-10-9-16(13-20(17)25(30)32)18-5-3-6-19(23(18)31)26(33)34/h2*4-14,16H,15H2,1-3H3,(H,33,34);1-6,9-13,18H,7-8,14H2,(H,33,34);1-9,12-14,20H,10-11,15H2,(H,29,30,31,32);3-13,15,31H,14H2,1-2H3,(H,33,34)
• InChIKey: SHNIXYRQIKHLQH-UHFFFAOYSA-N
• XLogP: 24.71
• TPSA: 478.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2274.48
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?

The IUPAC name of 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 160836938) is 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.

What is the SMILES notation for 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?

The canonical SMILES for 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccc(C(=O)O)c4O)cc3C2=O)n1.Cc1c(C(=O)O)cccc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nccn3C(C)C)n1)C2.Cc1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)cc1C(=O)O.O=C(O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C4CC4)n2)C3)c1.O=C1c2cc(-c3ccc(-c4nn[nH]n4)cc3)ccc2CN1c1cccc(-c2nccn2C2CC2)n1.

What is the InChIKey of 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?

The InChIKey is SHNIXYRQIKHLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H24N4O3.C26H19FN4O3.C26H20N8O.C26H22N4O4/c1-16(2)30-13-12-28-25(30)23-8-5-9-24(29-23)31-15-19-11-10-18(14-22(19)26(31)32)20-6-4-7-21(17(20)3)27(33)34;1-16(2)30-12-11-28-25(30)23-5-4-6-24(29-23)31-15-20-10-9-19(14-22(20)26(31)32)18-8-7-17(3)21(13-18)27(33)34;27-21-9-6-16(26(33)34)13-19(21)15-4-5-17-14-31(25(32)20(17)12-15)23-3-1-2-22(29-23)24-28-10-11-30(24)18-7-8-18;35-26-21-14-18(16-4-6-17(7-5-16)24-29-31-32-30-24)8-9-19(21)15-34(26)23-3-1-2-22(28-23)25-27-12-13-33(25)20-10-11-20;1-15(2)29-12-11-27-24(29)21-7-4-8-22(28-21)30-14-17-10-9-16(13-20(17)25(30)32)18-5-3-6-19(23(18)31)26(33)34/h2*4-14,16H,15H2,1-3H3,(H,33,34);1-6,9-13,18H,7-8,14H2,(H,33,34);1-9,12-14,20H,10-11,15H2,(H,29,30,31,32);3-13,15,31H,14H2,1-2H3,(H,33,34).

What are the key properties of 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?

3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid has a molecular weight of 2274.48 g/mol, XLogP of 24.71, 25 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid;2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-[4-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one;2-hydroxy-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 160836938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).