2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile

C17H10FN7O3 — CID 67436755

IUPAC2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile
SMILESN#Cc1cc(-n2c(-c3nonc3NCc3ccncc3)noc2=O)ccc1F
InChIInChI=1S/C17H10FN7O3/c18-13-2-1-12(7-11(13)8-19)25-16(24-27-17(25)26)14-15(23-28-22-14)21-9-10-3-5-20-6-4-10/h1-7H,9H2,(H,21,23)
InChIKeyBKTBBUZLPRDUSI-UHFFFAOYSA-N
MW379.31 g/mol
LogP1.89
Rot. Bonds5

About 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile

2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile (PubChem CID 67436755) has the molecular formula C17H10FN7O3 and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile
PubChem CID67436755
Molecular FormulaC17H10FN7O3
Molecular Weight379.31 g/mol
Exact Mass379.08
IUPAC Name2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile
SMILESN#Cc1cc(-n2c(-c3nonc3NCc3ccncc3)noc2=O)ccc1F
InChIInChI=1S/C17H10FN7O3/c18-13-2-1-12(7-11(13)8-19)25-16(24-27-17(25)26)14-15(23-28-22-14)21-9-10-3-5-20-6-4-10/h1-7H,9H2,(H,21,23)
InChIKeyBKTBBUZLPRDUSI-UHFFFAOYSA-N
XLogP1.89
TPSA135.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile (CID 67436755) is 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile is N#Cc1cc(-n2c(-c3nonc3NCc3ccncc3)noc2=O)ccc1F.
What is the InChIKey of 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile?
The InChIKey is BKTBBUZLPRDUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN7O3/c18-13-2-1-12(7-11(13)8-19)25-16(24-27-17(25)26)14-15(23-28-22-14)21-9-10-3-5-20-6-4-10/h1-7H,9H2,(H,21,23).
What are the key properties of 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile?
2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile has a molecular weight of 379.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile is sourced from PubChem (CID 67436755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).