5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride

C22H19BrClFN6O2 — CID 146345591

About 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride

5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride (PubChem CID 146345591) has the molecular formula C22H19BrClFN6O2 and a molecular weight of 533.79 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride
• PubChem CID: 146345591
• Molecular Formula: C22H19BrClFN6O2
• Molecular Weight: 533.79 g/mol
• Exact Mass: 532.04
• IUPAC Name: 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(Br)cn3)ccc2F)n1.Cl
• InChI: InChI=1S/C22H18BrFN6O2.ClH/c1-13(2)30-12-26-29-21(30)18-4-3-5-19(27-18)28-22(31)16-10-15(7-8-17(16)24)32-20-9-6-14(23)11-25-20;/h3-13H,1-2H3,(H,27,28,31);1H
• InChIKey: PZKCYNUANFHWMH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.79
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride (CID 146345591) is 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride.

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

The canonical SMILES for 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(Br)cn3)ccc2F)n1.Cl.

What is the InChIKey of 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride?

The InChIKey is PZKCYNUANFHWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN6O2.ClH/c1-13(2)30-12-26-29-21(30)18-4-3-5-19(27-18)28-22(31)16-10-15(7-8-17(16)24)32-20-9-6-14(23)11-25-20;/h3-13H,1-2H3,(H,27,28,31);1H.

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

5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride has a molecular weight of 533.79 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride is sourced from PubChem (CID 146345591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).