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

C19H11F4N7O5 — CID 67436754

IUPAC2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-n2c(-c3nonc3NCc3ccncc3)noc2=O)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H10FN7O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-7H,9H2,(H,21,23);(H,6,7)
InChIKeyMBXQULTWZWZFCX-UHFFFAOYSA-N
MW493.33 g/mol
LogP2.53
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;2,2,2-trifluoroacetic acid

2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67436754) has the molecular formula C19H11F4N7O5 and a molecular weight of 493.33 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID67436754
Molecular FormulaC19H11F4N7O5
Molecular Weight493.33 g/mol
Exact Mass493.08
IUPAC Name2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(-n2c(-c3nonc3NCc3ccncc3)noc2=O)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H10FN7O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-7H,9H2,(H,21,23);(H,6,7)
InChIKeyMBXQULTWZWZFCX-UHFFFAOYSA-N
XLogP2.53
TPSA172.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 67436754) is 2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is N#Cc1cc(-n2c(-c3nonc3NCc3ccncc3)noc2=O)ccc1F.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is MBXQULTWZWZFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN7O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-7H,9H2,(H,21,23);(H,6,7).
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;2,2,2-trifluoroacetic acid?
2-fluoro-5-[5-oxo-3-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-4-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 493.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67436754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).