5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide

C19H11BrFN3O2 — CID 1295289

IUPAC5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1
InChIInChI=1S/C19H11BrFN3O2/c20-12-7-11(9-22-10-12)18(25)23-13-5-6-17-16(8-13)24-19(26-17)14-3-1-2-4-15(14)21/h1-10H,(H,23,25)
InChIKeyBIFACVPLICYREH-UHFFFAOYSA-N
MW412.22 g/mol
LogP5.04
Rot. Bonds3

About 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide

5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide (PubChem CID 1295289) has the molecular formula C19H11BrFN3O2 and a molecular weight of 412.22 g/mol. Its IUPAC name is 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
PubChem CID1295289
Molecular FormulaC19H11BrFN3O2
Molecular Weight412.22 g/mol
Exact Mass411.00
IUPAC Name5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1
InChIInChI=1S/C19H11BrFN3O2/c20-12-7-11(9-22-10-12)18(25)23-13-5-6-17-16(8-13)24-19(26-17)14-3-1-2-4-15(14)21/h1-10H,(H,23,25)
InChIKeyBIFACVPLICYREH-UHFFFAOYSA-N
XLogP5.04
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.22
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide (CID 1295289) is 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide is O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
The InChIKey is BIFACVPLICYREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrFN3O2/c20-12-7-11(9-22-10-12)18(25)23-13-5-6-17-16(8-13)24-19(26-17)14-3-1-2-4-15(14)21/h1-10H,(H,23,25).
What are the key properties of 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide has a molecular weight of 412.22 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 1295289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).