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

C22H18BrFN6O2 — CID 135347891

IUPAC5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(Br)cn3)ccc2F)n1
InChIInChI=1S/C22H18BrFN6O2/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)
InChIKeyVDANRQSBKUABJT-UHFFFAOYSA-N
MW497.33 g/mol
LogP5.26
Rot. Bonds6

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

5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 135347891) has the molecular formula C22H18BrFN6O2 and a molecular weight of 497.33 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.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID135347891
Molecular FormulaC22H18BrFN6O2
Molecular Weight497.33 g/mol
Exact Mass496.07
IUPAC Name5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(Br)cn3)ccc2F)n1
InChIInChI=1S/C22H18BrFN6O2/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)
InChIKeyVDANRQSBKUABJT-UHFFFAOYSA-N
XLogP5.26
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 135347891) is 5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
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?
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 is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(Br)cn3)ccc2F)n1.
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?
The InChIKey is VDANRQSBKUABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN6O2/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).
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?
5-[(5-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 497.33 g/mol, XLogP of 5.26, 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 is sourced from PubChem (CID 135347891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).