(3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

C70H70BBrF6N8O10 — CID 159381450

About (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

(3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 159381450) has the molecular formula C70H70BBrF6N8O10 and a molecular weight of 1388.08 g/mol. Its IUPAC name is (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 159381450
• Molecular Formula: C70H70BBrF6N8O10
• Molecular Weight: 1388.08 g/mol
• Exact Mass: 1386.44
• IUPAC Name: (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ncccc4C(F)(F)F)c3)cc12.COc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.OC(c1cccc(Br)c1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C32H29F3N4O4.C25H32BN3O5.C13H9BrF3NO/c1-31(2,3)30(41)43-18-39-29-23(26(38-39)22-11-5-6-13-25(22)42-4)16-21(17-37-29)19-9-7-10-20(15-19)28(40)27-24(32(33,34)35)12-8-14-36-27;1-23(2,3)22(30)32-15-29-21-18(20(28-29)17-11-9-10-12-19(17)31-8)13-16(14-27-21)26-33-24(4,5)25(6,7)34-26;14-9-4-1-3-8(7-9)12(19)11-10(13(15,16)17)5-2-6-18-11/h5-17,28,40H,18H2,1-4H3;9-14H,15H2,1-8H3;1-7,12,19H
• InChIKey: LKYPXTUOYVPVNH-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 217.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.08
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (CID 159381450) is (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ncccc4C(F)(F)F)c3)cc12.COc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.OC(c1cccc(Br)c1)c1ncccc1C(F)(F)F.

What is the InChIKey of (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is LKYPXTUOYVPVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O4.C25H32BN3O5.C13H9BrF3NO/c1-31(2,3)30(41)43-18-39-29-23(26(38-39)22-11-5-6-13-25(22)42-4)16-21(17-37-29)19-9-7-10-20(15-19)28(40)27-24(32(33,34)35)12-8-14-36-27;1-23(2,3)22(30)32-15-29-21-18(20(28-29)17-11-9-10-12-19(17)31-8)13-16(14-27-21)26-33-24(4,5)25(6,7)34-26;14-9-4-1-3-8(7-9)12(19)11-10(13(15,16)17)5-2-6-18-11/h5-17,28,40H,18H2,1-4H3;9-14H,15H2,1-8H3;1-7,12,19H.

What are the key properties of (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

(3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1388.08 g/mol, XLogP of 14.71, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate;[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159381450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).