2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide

C99H111Br2N11O18Si2 — CID 157230109

About 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide

2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide (PubChem CID 157230109) has the molecular formula C99H111Br2N11O18Si2 and a molecular weight of 1959.02 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide
• PubChem CID: 157230109
• Molecular Formula: C99H111Br2N11O18Si2
• Molecular Weight: 1959.02 g/mol
• Exact Mass: 1955.60
• IUPAC Name: 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide
• SMILES: COC(C(=O)O)c1cccc(Br)c1.COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(OC)C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(OC)C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(OC)C(=O)O)c3)cc12.O=C(O)C(O)c1cccc(Br)c1
• InChI: InChI=1S/C30H38N4O4Si.C28H33N3O5Si.C24H24N4O3.C9H9BrO3.C8H7BrO3/c1-33(2)30(35)28(37-4)22-12-10-11-21(17-22)23-18-25-27(24-13-8-9-14-26(24)36-3)32-34(29(25)31-19-23)20-38-15-16-39(5,6)7;1-34-24-12-7-6-11-22(24)25-23-16-21(19-9-8-10-20(15-19)26(35-2)28(32)33)17-29-27(23)31(30-25)18-36-13-14-37(3,4)5;1-28(2)24(29)22(31-4)16-9-7-8-15(12-16)17-13-19-21(26-27-23(19)25-14-17)18-10-5-6-11-20(18)30-3;1-13-8(9(11)12)6-3-2-4-7(10)5-6;9-6-3-1-2-5(4-6)7(10)8(11)12/h8-14,17-19,28H,15-16,20H2,1-7H3;6-12,15-17,26H,13-14,18H2,1-5H3,(H,32,33);5-14,22H,1-4H3,(H,25,26,27);2-5,8H,1H3,(H,11,12);1-4,7,10H,(H,11,12)
• InChIKey: ATZRNRYPHITUDB-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 358.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1959.02
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide?

The IUPAC name of 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide (CID 157230109) is 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide is COC(C(=O)O)c1cccc(Br)c1.COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(OC)C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(OC)C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(OC)C(=O)O)c3)cc12.O=C(O)C(O)c1cccc(Br)c1.

What is the InChIKey of 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide?

The InChIKey is ATZRNRYPHITUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4Si.C28H33N3O5Si.C24H24N4O3.C9H9BrO3.C8H7BrO3/c1-33(2)30(35)28(37-4)22-12-10-11-21(17-22)23-18-25-27(24-13-8-9-14-26(24)36-3)32-34(29(25)31-19-23)20-38-15-16-39(5,6)7;1-34-24-12-7-6-11-22(24)25-23-16-21(19-9-8-10-20(15-19)26(35-2)28(32)33)17-29-27(23)31(30-25)18-36-13-14-37(3,4)5;1-28(2)24(29)22(31-4)16-9-7-8-15(12-16)17-13-19-21(26-27-23(19)25-14-17)18-10-5-6-11-20(18)30-3;1-13-8(9(11)12)6-3-2-4-7(10)5-6;9-6-3-1-2-5(4-6)7(10)8(11)12/h8-14,17-19,28H,15-16,20H2,1-7H3;6-12,15-17,26H,13-14,18H2,1-5H3,(H,32,33);5-14,22H,1-4H3,(H,25,26,27);2-5,8H,1H3,(H,11,12);1-4,7,10H,(H,11,12).

What are the key properties of 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide?

2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide has a molecular weight of 1959.02 g/mol, XLogP of 19.58, 33 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-2-hydroxyacetic acid;2-(3-bromophenyl)-2-methoxyacetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;2-methoxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 157230109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).