5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

C56H62BBrF6N12O6 — CID 159168715

About 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 159168715) has the molecular formula C56H62BBrF6N12O6 and a molecular weight of 1203.89 g/mol. Its IUPAC name is 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• PubChem CID: 159168715
• Molecular Formula: C56H62BBrF6N12O6
• Molecular Weight: 1203.89 g/mol
• Exact Mass: 1202.41
• IUPAC Name: 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• SMILES: CC.CC.CCOC(=O)c1cncc(-c2cnc(Nc3ccccc3)nc2-n2nc(C(F)(F)F)cc2C)c1.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccccc2)ncc1Br
• InChI: InChI=1S/C23H19F3N6O2.C15H11BrF3N5.C14H20BNO4.2C2H6/c1-3-34-21(33)16-10-15(11-27-12-16)18-13-28-22(29-17-7-5-4-6-8-17)30-20(18)32-14(2)9-19(31-32)23(24,25)26;1-9-7-12(15(17,18)19)23-24(9)13-11(16)8-20-14(22-13)21-10-5-3-2-4-6-10;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15;2*1-2/h4-13H,3H2,1-2H3,(H,28,29,30);2-8H,1H3,(H,20,21,22);7-9H,6H2,1-5H3;2*1-2H3
• InChIKey: KLKHYJUAMKVHTD-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 208.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.89
LogP ≤ 5	13.08
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 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

The IUPAC name of 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 159168715) is 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

What is the SMILES notation for 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

The canonical SMILES for 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is CC.CC.CCOC(=O)c1cncc(-c2cnc(Nc3ccccc3)nc2-n2nc(C(F)(F)F)cc2C)c1.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccccc2)ncc1Br.

What is the InChIKey of 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

The InChIKey is KLKHYJUAMKVHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2.C15H11BrF3N5.C14H20BNO4.2C2H6/c1-3-34-21(33)16-10-15(11-27-12-16)18-13-28-22(29-17-7-5-4-6-8-17)30-20(18)32-14(2)9-19(31-32)23(24,25)26;1-9-7-12(15(17,18)19)23-24(9)13-11(16)8-20-14(22-13)21-10-5-3-2-4-6-10;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15;2*1-2/h4-13H,3H2,1-2H3,(H,28,29,30);2-8H,1H3,(H,20,21,22);7-9H,6H2,1-5H3;2*1-2H3.

What are the key properties of 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate has a molecular weight of 1203.89 g/mol, XLogP of 13.08, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpyrimidin-2-amine;ethane;ethyl 5-[2-anilino-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 159168715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).