7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C56H52BBrF8N12O8 — CID 159140218

About 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 159140218) has the molecular formula C56H52BBrF8N12O8 and a molecular weight of 1263.81 g/mol. Its IUPAC name is 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 159140218
• Molecular Formula: C56H52BBrF8N12O8
• Molecular Weight: 1263.81 g/mol
• Exact Mass: 1262.32
• IUPAC Name: 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: Brc1cnc(Cc2cnn3c2OCC3)nc1.CC1(C)OB(c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)OC1(C)C.O=C(Cc1ccc(-c2cnc(Cc3cnn4c3OCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
• InChI: InChI=1S/C25H20F4N6O3.C21H23BF4N2O4.C10H9BrN4O/c26-18-7-14(17-11-30-20(31-12-17)8-16-13-32-35-5-6-37-23(16)35)1-2-15(18)9-22(36)33-21-10-19(38-34-21)24(3-4-24)25(27,28)29;1-18(2)19(3,4)32-22(31-18)13-6-5-12(14(23)10-13)9-17(29)27-16-11-15(30-28-16)20(7-8-20)21(24,25)26;11-8-5-12-9(13-6-8)3-7-4-14-15-1-2-16-10(7)15/h1-2,7,10-13H,3-6,8-9H2,(H,33,34,36);5-6,10-11H,7-9H2,1-4H3,(H,27,28,29);4-6H,1-3H2
• InChIKey: KHZSMENNUVFNFN-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 234.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.81
LogP ≤ 5	9.53
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 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 159140218) is 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is Brc1cnc(Cc2cnn3c2OCC3)nc1.CC1(C)OB(c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)OC1(C)C.O=C(Cc1ccc(-c2cnc(Cc3cnn4c3OCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1.

What is the InChIKey of 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is KHZSMENNUVFNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O3.C21H23BF4N2O4.C10H9BrN4O/c26-18-7-14(17-11-30-20(31-12-17)8-16-13-32-35-5-6-37-23(16)35)1-2-15(18)9-22(36)33-21-10-19(38-34-21)24(3-4-24)25(27,28)29;1-18(2)19(3,4)32-22(31-18)13-6-5-12(14(23)10-13)9-17(29)27-16-11-15(30-28-16)20(7-8-20)21(24,25)26;11-8-5-12-9(13-6-8)3-7-4-14-15-1-2-16-10(7)15/h1-2,7,10-13H,3-6,8-9H2,(H,33,34,36);5-6,10-11H,7-9H2,1-4H3,(H,27,28,29);4-6H,1-3H2.

What are the key properties of 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 1263.81 g/mol, XLogP of 9.53, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 159140218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).