5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C₅₁H₄₈BBrF₁₀N₁₂O₉S₂ — CID 157401175

About 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 157401175) has the molecular formula C₅₁H₄₈BBrF₁₀N₁₂O₉S₂ and a molecular weight of 1317.85 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 157401175
• Molecular Formula: C₅₁H₄₈BBrF₁₀N₁₂O₉S₂
• Molecular Weight: 1317.85 g/mol
• Exact Mass: 1316.22
• IUPAC Name: 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(F)(F)F)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C(C)OC)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.FC(F)(F)c1ncc(Br)cn1
• InChI: InChI=1S/C25H31BF2N4O6S.C21H15F5N6O3S.C5H2BrF3N2/c1-8-11-39(34,35)31-21-18(27)10-9-16(19(21)28)22(33)20-17-12-15(26-37-24(3,4)25(5,6)38-26)13-29-23(17)32(30-20)14(2)36-7;1-2-5-36(34,35)32-17-14(22)4-3-12(15(17)23)18(33)16-13-6-10(7-27-19(13)31-30-16)11-8-28-20(29-9-11)21(24,25)26;6-3-1-10-4(11-2-3)5(7,8)9/h9-10,12-14,31H,8,11H2,1-7H3;3-4,6-9,32H,2,5H2,1H3,(H,27,30,31);1-2H
• InChIKey: BNEIOMGTEOOXFX-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 278.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.85
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	3
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 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 157401175) is 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(F)(F)F)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C(C)OC)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.FC(F)(F)c1ncc(Br)cn1.

What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is BNEIOMGTEOOXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BF2N4O6S.C21H15F5N6O3S.C5H2BrF3N2/c1-8-11-39(34,35)31-21-18(27)10-9-16(19(21)28)22(33)20-17-12-15(26-37-24(3,4)25(5,6)38-26)13-29-23(17)32(30-20)14(2)36-7;1-2-5-36(34,35)32-17-14(22)4-3-12(15(17)23)18(33)16-13-6-10(7-27-19(13)31-30-16)11-8-28-20(29-9-11)21(24,25)26;6-3-1-10-4(11-2-3)5(7,8)9/h9-10,12-14,31H,8,11H2,1-7H3;3-4,6-9,32H,2,5H2,1H3,(H,27,30,31);1-2H.

What are the key properties of 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 1317.85 g/mol, XLogP of 9.91, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[1-(1-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 157401175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157401175 — identifiers, structure, computed properties (public domain)

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