3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid

C50H34BBrF6N14O4 — CID 159801125

About 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid

3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid (PubChem CID 159801125) has the molecular formula C50H34BBrF6N14O4 and a molecular weight of 1099.62 g/mol. Its IUPAC name is 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid
• PubChem CID: 159801125
• Molecular Formula: C50H34BBrF6N14O4
• Molecular Weight: 1099.62 g/mol
• Exact Mass: 1098.21
• IUPAC Name: 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid
• SMILES: O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1cccc(-c2cncnc2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1cccc(Br)c1.OB(O)c1cncnc1
• InChI: InChI=1S/C25H16F3N7O.C21H13BrF3N5O.C4H5BN2O2/c26-25(27,28)22-10-21(18-5-2-8-29-11-18)34-35(22)23-7-6-20(14-32-23)33-24(36)17-4-1-3-16(9-17)19-12-30-15-31-13-19;22-15-5-1-3-13(9-15)20(31)28-16-6-7-19(27-12-16)30-18(21(23,24)25)10-17(29-30)14-4-2-8-26-11-14;8-5(9)4-1-6-3-7-2-4/h1-15H,(H,33,36);1-12H,(H,28,31);1-3,8-9H
• InChIKey: NJUMSPZKUCSTGQ-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 237.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.62
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid (CID 159801125) is 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid.

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

The canonical SMILES for 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid is O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1cccc(-c2cncnc2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1cccc(Br)c1.OB(O)c1cncnc1.

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

The InChIKey is NJUMSPZKUCSTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N7O.C21H13BrF3N5O.C4H5BN2O2/c26-25(27,28)22-10-21(18-5-2-8-29-11-18)34-35(22)23-7-6-20(14-32-23)33-24(36)17-4-1-3-16(9-17)19-12-30-15-31-13-19;22-15-5-1-3-13(9-15)20(31)28-16-6-7-19(27-12-16)30-18(21(23,24)25)10-17(29-30)14-4-2-8-26-11-14;8-5(9)4-1-6-3-7-2-4/h1-15H,(H,33,36);1-12H,(H,28,31);1-3,8-9H.

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

3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid has a molecular weight of 1099.62 g/mol, XLogP of 8.58, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-3-pyrimidin-5-ylbenzamide;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 159801125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).