tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide

C60H59BBrF8N9O6 — CID 157191397

About tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide

tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 157191397) has the molecular formula C60H59BBrF8N9O6 and a molecular weight of 1244.89 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 157191397
• Molecular Formula: C60H59BBrF8N9O6
• Molecular Weight: 1244.89 g/mol
• Exact Mass: 1243.37
• IUPAC Name: tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: CC(C)(C)OC(=O)n1nc(C2CC2)c2cc(Br)cnc21.Cc1ncc(NC(=O)Cc2ccc(-c3cnc4c(c3)C(C3CC3)=NC4)cc2F)cc1C(F)(F)F.Cc1ncc(NC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)cc1C(F)(F)F
• InChI: InChI=1S/C25H20F4N4O.C21H23BF4N2O3.C14H16BrN3O2/c1-13-20(25(27,28)29)9-18(11-30-13)33-23(34)8-16-5-4-15(7-21(16)26)17-6-19-22(31-10-17)12-32-24(19)14-2-3-14;1-12-16(21(24,25)26)10-15(11-27-12)28-18(29)8-13-6-7-14(9-17(13)23)22-30-19(2,3)20(4,5)31-22;1-14(2,3)20-13(19)18-12-10(6-9(15)7-16-12)11(17-18)8-4-5-8/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,33,34);6-7,9-11H,8H2,1-5H3,(H,28,29);6-8H,4-5H2,1-3H3
• InChIKey: APSVVPZQHJMCHX-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 184.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.89
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The IUPAC name of tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 157191397) is tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide.

What is the SMILES notation for tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The canonical SMILES for tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide is CC(C)(C)OC(=O)n1nc(C2CC2)c2cc(Br)cnc21.Cc1ncc(NC(=O)Cc2ccc(-c3cnc4c(c3)C(C3CC3)=NC4)cc2F)cc1C(F)(F)F.Cc1ncc(NC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)cc1C(F)(F)F.

What is the InChIKey of tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The InChIKey is APSVVPZQHJMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O.C21H23BF4N2O3.C14H16BrN3O2/c1-13-20(25(27,28)29)9-18(11-30-13)33-23(34)8-16-5-4-15(7-21(16)26)17-6-19-22(31-10-17)12-32-24(19)14-2-3-14;1-12-16(21(24,25)26)10-15(11-27-12)28-18(29)8-13-6-7-14(9-17(13)23)22-30-19(2,3)20(4,5)31-22;1-14(2,3)20-13(19)18-12-10(6-9(15)7-16-12)11(17-18)8-4-5-8/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,33,34);6-7,9-11H,8H2,1-5H3,(H,28,29);6-8H,4-5H2,1-3H3.

What are the key properties of tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide?

tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 1244.89 g/mol, XLogP of 13.39, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridine-1-carboxylate;2-[4-(5-cyclopropyl-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-fluorophenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 157191397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).