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

C22H19BrClFN6O2 — CID 135348024

IUPAC5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccc(Br)n3)ccc2F)n1.Cl
InChIInChI=1S/C22H18BrFN6O2.ClH/c1-13(2)30-12-25-29-21(30)17-5-3-7-19(26-17)28-22(31)15-11-14(9-10-16(15)24)32-20-8-4-6-18(23)27-20;/h3-13H,1-2H3,(H,26,28,31);1H
InChIKeyILWSCJVULSTBLA-UHFFFAOYSA-N
MW533.79 g/mol
LogP5.68
Rot. Bonds6

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

5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride (PubChem CID 135348024) has the molecular formula C22H19BrClFN6O2 and a molecular weight of 533.79 g/mol. Its IUPAC name is 5-[(6-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 Name5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride
PubChem CID135348024
Molecular FormulaC22H19BrClFN6O2
Molecular Weight533.79 g/mol
Exact Mass532.04
IUPAC Name5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccc(Br)n3)ccc2F)n1.Cl
InChIInChI=1S/C22H18BrFN6O2.ClH/c1-13(2)30-12-25-29-21(30)17-5-3-7-19(26-17)28-22(31)15-11-14(9-10-16(15)24)32-20-8-4-6-18(23)27-20;/h3-13H,1-2H3,(H,26,28,31);1H
InChIKeyILWSCJVULSTBLA-UHFFFAOYSA-N
XLogP5.68
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.79
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-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-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride (CID 135348024) is 5-[(6-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-[(6-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-[(6-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(Oc3cccc(Br)n3)ccc2F)n1.Cl.
What is the InChIKey of 5-[(6-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 ILWSCJVULSTBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN6O2.ClH/c1-13(2)30-12-25-29-21(30)17-5-3-7-19(26-17)28-22(31)15-11-14(9-10-16(15)24)32-20-8-4-6-18(23)27-20;/h3-13H,1-2H3,(H,26,28,31);1H.
What are the key properties of 5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride?
5-[(6-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-[(6-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 135348024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).