5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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

C111H121BBr2F12N22O12 — CID 158540768

About 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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

5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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 158540768) has the molecular formula C111H121BBr2F12N22O12 and a molecular weight of 2353.93 g/mol. Its IUPAC name is 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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: 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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: 158540768
• Molecular Formula: C111H121BBr2F12N22O12
• Molecular Weight: 2353.93 g/mol
• Exact Mass: 2350.78
• IUPAC Name: 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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: CC1(C)OB(c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)OC1(C)C.CCc1c(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cnn1C1CCCCO1.CCc1c(Cc2ncc(Br)cn2)cnn1C1CCCCO1.CCc1nn(C2CCCCO2)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.CCc1nn(C2CCCCO2)cc1Cc1ncc(Br)cn1
• InChI: InChI=1S/2C30H30F4N6O3.C21H23BF4N2O4.2C15H19BrN4O/c1-2-23-20(17-40(38-23)28-5-3-4-10-42-28)12-25-35-15-21(16-36-25)18-6-7-19(22(31)11-18)13-27(41)37-26-14-24(43-39-26)29(8-9-29)30(32,33)34;1-2-23-20(17-37-40(23)28-5-3-4-10-42-28)12-25-35-15-21(16-36-25)18-6-7-19(22(31)11-18)13-27(41)38-26-14-24(43-39-26)29(8-9-29)30(32,33)34;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;1-2-13-11(7-14-17-8-12(16)9-18-14)10-20(19-13)15-5-3-4-6-21-15;1-2-13-11(7-14-17-9-12(16)10-18-14)8-19-20(13)15-5-3-4-6-21-15/h6-7,11,14-17,28H,2-5,8-10,12-13H2,1H3,(H,37,39,41);6-7,11,14-17,28H,2-5,8-10,12-13H2,1H3,(H,38,39,41);5-6,10-11H,7-9H2,1-4H3,(H,27,28,29);2*8-10,15H,2-7H2,1H3
• InChIKey: HOMIYQGOTZODMW-UHFFFAOYSA-N
• XLogP: 22.65
• TPSA: 395.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2353.93
LogP ≤ 5	22.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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 158540768) is 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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 CC1(C)OB(c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)OC1(C)C.CCc1c(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cnn1C1CCCCO1.CCc1c(Cc2ncc(Br)cn2)cnn1C1CCCCO1.CCc1nn(C2CCCCO2)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.CCc1nn(C2CCCCO2)cc1Cc1ncc(Br)cn1.

What is the InChIKey of 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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 HOMIYQGOTZODMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30F4N6O3.C21H23BF4N2O4.2C15H19BrN4O/c1-2-23-20(17-40(38-23)28-5-3-4-10-42-28)12-25-35-15-21(16-36-25)18-6-7-19(22(31)11-18)13-27(41)37-26-14-24(43-39-26)29(8-9-29)30(32,33)34;1-2-23-20(17-37-40(23)28-5-3-4-10-42-28)12-25-35-15-21(16-36-25)18-6-7-19(22(31)11-18)13-27(41)38-26-14-24(43-39-26)29(8-9-29)30(32,33)34;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;1-2-13-11(7-14-17-8-12(16)9-18-14)10-20(19-13)15-5-3-4-6-21-15;1-2-13-11(7-14-17-9-12(16)10-18-14)8-19-20(13)15-5-3-4-6-21-15/h6-7,11,14-17,28H,2-5,8-10,12-13H2,1H3,(H,37,39,41);6-7,11,14-17,28H,2-5,8-10,12-13H2,1H3,(H,38,39,41);5-6,10-11H,7-9H2,1-4H3,(H,27,28,29);2*8-10,15H,2-7H2,1H3.

What are the key properties of 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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?

5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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 2353.93 g/mol, XLogP of 22.65, 31 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;5-bromo-2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidine;2-[4-[2-[[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]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 158540768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).