methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole

C52H49BBrF6N9O8 — CID 161272845

About methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole

methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole (PubChem CID 161272845) has the molecular formula C52H49BBrF6N9O8 and a molecular weight of 1132.72 g/mol. Its IUPAC name is methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole.

Molecular Properties

• Compound Name: methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
• PubChem CID: 161272845
• Molecular Formula: C52H49BBrF6N9O8
• Molecular Weight: 1132.72 g/mol
• Exact Mass: 1131.29
• IUPAC Name: methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
• SMILES: CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.COC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(C)n1.COC(=O)c1cc(Br)cc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C21H15F3N4O2.C19H19BF3N3O2.C12H15BrN2O4/c1-12-8-15(9-16(26-12)20(29)30-2)13-6-7-14-11-25-28(17(14)10-13)19-5-3-4-18(27-19)21(22,23)24;1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;1-12(2,3)19-11(17)15-9-6-7(13)5-8(14-9)10(16)18-4/h3-11H,1-2H3;5-11H,1-4H3;5-6H,1-4H3,(H,14,15,17)
• InChIKey: VEAZLXLBDJSAOR-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 196.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.72
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?

The IUPAC name of methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole (CID 161272845) is methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole.

What is the SMILES notation for methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?

The canonical SMILES for methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole is CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.COC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(C)n1.COC(=O)c1cc(Br)cc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?

The InChIKey is VEAZLXLBDJSAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2.C19H19BF3N3O2.C12H15BrN2O4/c1-12-8-15(9-16(26-12)20(29)30-2)13-6-7-14-11-25-28(17(14)10-13)19-5-3-4-18(27-19)21(22,23)24;1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;1-12(2,3)19-11(17)15-9-6-7(13)5-8(14-9)10(16)18-4/h3-11H,1-2H3;5-11H,1-4H3;5-6H,1-4H3,(H,14,15,17).

What are the key properties of methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?

methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole has a molecular weight of 1132.72 g/mol, XLogP of 11.31, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole is sourced from PubChem (CID 161272845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).