2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid

C112H105BrF3N11O24 — CID 159175878

About 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid

2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid (PubChem CID 159175878) has the molecular formula C112H105BrF3N11O24 and a molecular weight of 2126.02 g/mol. Its IUPAC name is 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid
• PubChem CID: 159175878
• Molecular Formula: C112H105BrF3N11O24
• Molecular Weight: 2126.02 g/mol
• Exact Mass: 2123.65
• IUPAC Name: 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/N=C(CC(=O)NCc3ccccc3)c3nc(F)ccc32)cc(OC)c1OCC(=O)O.COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3cc(Br)cnc32)cc(OC)c1OCC(=O)O.COc1cc(C=C2C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)cnc32)cc(OC)c1OCC(=O)O.COc1cc(C=C2C(C)=C(CC(=O)NCc3cccnc3)c3cnc(F)cc32)cc(OC)c1OCC(=O)O
• InChI: InChI=1S/C29H27BrN2O6.C28H28FN3O6.C28H26FN3O6.C27H24FN3O6/c1-17-21(13-26(33)31-14-18-7-5-4-6-8-18)23-12-20(30)15-32-28(23)22(17)9-19-10-24(36-2)29(25(11-19)37-3)38-16-27(34)35;1-16-20(12-25(33)30-14-19-6-5-7-32(19)2)22-11-18(29)13-31-27(22)21(16)8-17-9-23(36-3)28(24(10-17)37-4)38-15-26(34)35;1-16-19(7-18-8-23(36-2)28(24(9-18)37-3)38-15-27(34)35)21-10-25(29)31-14-22(21)20(16)11-26(33)32-13-17-5-4-6-30-12-17;1-35-21-11-17(12-22(36-2)27(21)37-15-25(33)34)10-19-18-8-9-23(28)31-26(18)20(30-19)13-24(32)29-14-16-6-4-3-5-7-16/h4-12,15H,13-14,16H2,1-3H3,(H,31,33)(H,34,35);5-11,13H,12,14-15H2,1-4H3,(H,30,33)(H,34,35);4-10,12,14H,11,13,15H2,1-3H3,(H,32,33)(H,34,35);3-12H,13-15H2,1-2H3,(H,29,32)(H,33,34)/b;;;19-10+
• InChIKey: KMGPDDHPAVRVRQ-NDXDKERYSA-N
• XLogP: 17.27
• TPSA: 458.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.02
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid (CID 159175878) is 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid is COc1cc(/C=C2/N=C(CC(=O)NCc3ccccc3)c3nc(F)ccc32)cc(OC)c1OCC(=O)O.COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3cc(Br)cnc32)cc(OC)c1OCC(=O)O.COc1cc(C=C2C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)cnc32)cc(OC)c1OCC(=O)O.COc1cc(C=C2C(C)=C(CC(=O)NCc3cccnc3)c3cnc(F)cc32)cc(OC)c1OCC(=O)O.

What is the InChIKey of 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid?

The InChIKey is KMGPDDHPAVRVRQ-NDXDKERYSA-N. The full InChI is InChI=1S/C29H27BrN2O6.C28H28FN3O6.C28H26FN3O6.C27H24FN3O6/c1-17-21(13-26(33)31-14-18-7-5-4-6-8-18)23-12-20(30)15-32-28(23)22(17)9-19-10-24(36-2)29(25(11-19)37-3)38-16-27(34)35;1-16-20(12-25(33)30-14-19-6-5-7-32(19)2)22-11-18(29)13-31-27(22)21(16)8-17-9-23(36-3)28(24(10-17)37-4)38-15-26(34)35;1-16-19(7-18-8-23(36-2)28(24(9-18)37-3)38-15-27(34)35)21-10-25(29)31-14-22(21)20(16)11-26(33)32-13-17-5-4-6-30-12-17;1-35-21-11-17(12-22(36-2)27(21)37-15-25(33)34)10-19-18-8-9-23(28)31-26(18)20(30-19)13-24(32)29-14-16-6-4-3-5-7-16/h4-12,15H,13-14,16H2,1-3H3,(H,31,33)(H,34,35);5-11,13H,12,14-15H2,1-4H3,(H,30,33)(H,34,35);4-10,12,14H,11,13,15H2,1-3H3,(H,32,33)(H,34,35);3-12H,13-15H2,1-2H3,(H,29,32)(H,33,34)/b;;;19-10+.

What are the key properties of 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid?

2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid has a molecular weight of 2126.02 g/mol, XLogP of 17.27, 40 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid is sourced from PubChem (CID 159175878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).