2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid

C17H17FN4O4 — CID 46890500

IUPAC2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C17H17FN4O4/c18-10-5-6-13(19-9-10)16-21-15(26-22-16)8-7-14(23)20-12-4-2-1-3-11(12)17(24)25/h5-6,9H,1-4,7-8H2,(H,20,23)(H,24,25)
InChIKeyKBXDUIPBMJKDGA-UHFFFAOYSA-N
MW360.35 g/mol
LogP2.23
Rot. Bonds6

About 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid

2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 46890500) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid
PubChem CID46890500
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Name2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C17H17FN4O4/c18-10-5-6-13(19-9-10)16-21-15(26-22-16)8-7-14(23)20-12-4-2-1-3-11(12)17(24)25/h5-6,9H,1-4,7-8H2,(H,20,23)(H,24,25)
InChIKeyKBXDUIPBMJKDGA-UHFFFAOYSA-N
XLogP2.23
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid (CID 46890500) is 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid is O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is KBXDUIPBMJKDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4/c18-10-5-6-13(19-9-10)16-21-15(26-22-16)8-7-14(23)20-12-4-2-1-3-11(12)17(24)25/h5-6,9H,1-4,7-8H2,(H,20,23)(H,24,25).
What are the key properties of 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid?
2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 46890500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).