tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

C48H60BBrF8N8O10 — CID 159387902

About tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 159387902) has the molecular formula C48H60BBrF8N8O10 and a molecular weight of 1151.75 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• PubChem CID: 159387902
• Molecular Formula: C48H60BBrF8N8O10
• Molecular Weight: 1151.75 g/mol
• Exact Mass: 1150.36
• IUPAC Name: tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• SMILES: CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(Br)ncc1F)C(=O)OC(C)(C)C.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C
• InChI: InChI=1S/C21H24F4N4O4.C16H22BrFN2O4.C11H14BF3N2O2/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25;1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-12(17)19-8-11(10)18;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15/h7-10H,11H2,1-6H3;7-8H,9H2,1-6H3;5-6H,1-4H3
• InChIKey: LLSUIDFNOVNHOW-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 207.48 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.75
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

The IUPAC name of tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (CID 159387902) is tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

What is the SMILES notation for tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

The canonical SMILES for tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(Br)ncc1F)C(=O)OC(C)(C)C.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.

What is the InChIKey of tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

The InChIKey is LLSUIDFNOVNHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O4.C16H22BrFN2O4.C11H14BF3N2O2/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25;1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-12(17)19-8-11(10)18;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15/h7-10H,11H2,1-6H3;7-8H,9H2,1-6H3;5-6H,1-4H3.

What are the key properties of tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 1151.75 g/mol, XLogP of 11.82, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159387902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).