3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

C79H58BBr2ClF9N17O7 — CID 159972921

About 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (PubChem CID 159972921) has the molecular formula C79H58BBr2ClF9N17O7 and a molecular weight of 1734.50 g/mol. Its IUPAC name is 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
• PubChem CID: 159972921
• Molecular Formula: C79H58BBr2ClF9N17O7
• Molecular Weight: 1734.50 g/mol
• Exact Mass: 1731.27
• IUPAC Name: 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
• SMILES: CNC(=O)c1ccc(-c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)c2)cc1.CNC(=O)c1ccc(B(O)O)cc1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1.O=C(Cl)c1cccc(Br)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(Br)c1
• InChI: InChI=1S/C29H21F3N6O2.C21H13BrF3N5O.C14H10F3N5.C8H10BNO3.C7H4BrClO/c1-33-27(39)19-9-7-18(8-10-19)20-4-2-5-21(14-20)28(40)36-26-12-11-23(17-35-26)38-25(29(30,31)32)15-24(37-38)22-6-3-13-34-16-22;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;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10;1-10-8(11)6-2-4-7(5-3-6)9(12)13;8-6-3-1-2-5(4-6)7(9)10/h2-17H,1H3,(H,33,39)(H,35,36,40);1-12H,(H,27,28,31);1-8H,(H2,18,20);2-5,12-13H,1H3,(H,10,11);1-4H
• InChIKey: OEUBGAUNFCZHLB-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 330.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1734.50
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?

The IUPAC name of 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (CID 159972921) is 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.

What is the SMILES notation for 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?

The canonical SMILES for 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is CNC(=O)c1ccc(-c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)c2)cc1.CNC(=O)c1ccc(B(O)O)cc1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1.O=C(Cl)c1cccc(Br)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(Br)c1.

What is the InChIKey of 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?

The InChIKey is OEUBGAUNFCZHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O2.C21H13BrF3N5O.C14H10F3N5.C8H10BNO3.C7H4BrClO/c1-33-27(39)19-9-7-18(8-10-19)20-4-2-5-21(14-20)28(40)36-26-12-11-23(17-35-26)38-25(29(30,31)32)15-24(37-38)22-6-3-13-34-16-22;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;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10;1-10-8(11)6-2-4-7(5-3-6)9(12)13;8-6-3-1-2-5(4-6)7(9)10/h2-17H,1H3,(H,33,39)(H,35,36,40);1-12H,(H,27,28,31);1-8H,(H2,18,20);2-5,12-13H,1H3,(H,10,11);1-4H.

What are the key properties of 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?

3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine has a molecular weight of 1734.50 g/mol, XLogP of 15.47, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromobenzoyl chloride;3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;[4-(methylcarbamoyl)phenyl]boronic acid;3-[4-(methylcarbamoyl)phenyl]-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 159972921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).