3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide

C52H34BBrF8N12O4 — CID 159112168

About 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide

3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide (PubChem CID 159112168) has the molecular formula C52H34BBrF8N12O4 and a molecular weight of 1133.62 g/mol. Its IUPAC name is 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
• PubChem CID: 159112168
• Molecular Formula: C52H34BBrF8N12O4
• Molecular Weight: 1133.62 g/mol
• Exact Mass: 1132.20
• IUPAC Name: 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
• SMILES: O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(-c2ccc(F)nc2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(Br)c1.OB(O)c1ccc(F)nc1
• InChI: InChI=1S/C26H16F4N6O.C21H13BrF3N5O.C5H5BFNO2/c27-23-8-6-18(14-32-23)16-3-1-4-17(11-16)25(37)34-24-9-7-20(15-33-24)36-22(26(28,29)30)12-21(35-36)19-5-2-10-31-13-19;22-15-5-1-3-13(9-15)20(31)28-19-7-6-16(12-27-19)30-18(21(23,24)25)10-17(29-30)14-4-2-8-26-11-14;7-5-2-1-4(3-8-5)6(9)10/h1-15H,(H,33,34,37);1-12H,(H,27,28,31);1-3,9-10H
• InChIKey: KEQCNNAFVSFTBG-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 211.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.62
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?

The IUPAC name of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide (CID 159112168) is 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide is O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(-c2ccc(F)nc2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(Br)c1.OB(O)c1ccc(F)nc1.

What is the InChIKey of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?

The InChIKey is KEQCNNAFVSFTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N6O.C21H13BrF3N5O.C5H5BFNO2/c27-23-8-6-18(14-32-23)16-3-1-4-17(11-16)25(37)34-24-9-7-20(15-33-24)36-22(26(28,29)30)12-21(35-36)19-5-2-10-31-13-19;22-15-5-1-3-13(9-15)20(31)28-19-7-6-16(12-27-19)30-18(21(23,24)25)10-17(29-30)14-4-2-8-26-11-14;7-5-2-1-4(3-8-5)6(9)10/h1-15H,(H,33,34,37);1-12H,(H,27,28,31);1-3,9-10H.

What are the key properties of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?

3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide has a molecular weight of 1133.62 g/mol, XLogP of 10.06, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 159112168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).