5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride

C74H67Cl2F3N16O6 — CID 158222484

About 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride

5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride (PubChem CID 158222484) has the molecular formula C74H67Cl2F3N16O6 and a molecular weight of 1404.36 g/mol. Its IUPAC name is 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride.

Molecular Properties

• Compound Name: 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride
• PubChem CID: 158222484
• Molecular Formula: C74H67Cl2F3N16O6
• Molecular Weight: 1404.36 g/mol
• Exact Mass: 1402.48
• IUPAC Name: 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccccc3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccccc3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(N)ccc2F)n1.Cl.O=C(Cl)c1ccccc1
• InChI: InChI=1S/2C25H22FN5O2.C17H17FN6O.C7H5ClO.ClH/c2*1-16(2)31-15-27-30-24(31)21-9-6-10-23(28-21)29-25(33)19-13-17(11-12-20(19)26)14-22(32)18-7-4-3-5-8-18;1-10(2)24-9-20-23-16(24)14-4-3-5-15(21-14)22-17(25)12-8-11(19)6-7-13(12)18;8-7(9)6-4-2-1-3-5-6;/h2*3-13,15-16H,14H2,1-2H3,(H,28,29,33);3-10H,19H2,1-2H3,(H,21,22,25);1-5H;1H
• InChIKey: WZLQYIBPPWFJIS-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 295.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.36
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride?

The IUPAC name of 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride (CID 158222484) is 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride.

What is the SMILES notation for 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride?

The canonical SMILES for 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccccc3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccccc3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(N)ccc2F)n1.Cl.O=C(Cl)c1ccccc1.

What is the InChIKey of 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride?

The InChIKey is WZLQYIBPPWFJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22FN5O2.C17H17FN6O.C7H5ClO.ClH/c2*1-16(2)31-15-27-30-24(31)21-9-6-10-23(28-21)29-25(33)19-13-17(11-12-20(19)26)14-22(32)18-7-4-3-5-8-18;1-10(2)24-9-20-23-16(24)14-4-3-5-15(21-14)22-17(25)12-8-11(19)6-7-13(12)18;8-7(9)6-4-2-1-3-5-6;/h2*3-13,15-16H,14H2,1-2H3,(H,28,29,33);3-10H,19H2,1-2H3,(H,21,22,25);1-5H;1H.

What are the key properties of 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride?

5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride has a molecular weight of 1404.36 g/mol, XLogP of 14.86, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride is sourced from PubChem (CID 158222484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).