4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile

C17H12N8O — CID 130454725

IUPAC4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cncc(-c3nc([C@@H]4CCCN4C#N)no3)n2)ccn1
InChIInChI=1S/C17H12N8O/c18-7-12-6-11(3-4-21-12)13-8-20-9-14(22-13)17-23-16(24-26-17)15-2-1-5-25(15)10-19/h3-4,6,8-9,15H,1-2,5H2/t15-/m0/s1
InChIKeyJHGGNSNCMZKXSC-HNNXBMFYSA-N
MW344.34 g/mol
LogP2.08
Rot. Bonds3

About 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile

4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile (PubChem CID 130454725) has the molecular formula C17H12N8O and a molecular weight of 344.34 g/mol. Its IUPAC name is 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile
PubChem CID130454725
Molecular FormulaC17H12N8O
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC Name4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cncc(-c3nc([C@@H]4CCCN4C#N)no3)n2)ccn1
InChIInChI=1S/C17H12N8O/c18-7-12-6-11(3-4-21-12)13-8-20-9-14(22-13)17-23-16(24-26-17)15-2-1-5-25(15)10-19/h3-4,6,8-9,15H,1-2,5H2/t15-/m0/s1
InChIKeyJHGGNSNCMZKXSC-HNNXBMFYSA-N
XLogP2.08
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile (CID 130454725) is 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile is N#Cc1cc(-c2cncc(-c3nc([C@@H]4CCCN4C#N)no3)n2)ccn1.
What is the InChIKey of 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile?
The InChIKey is JHGGNSNCMZKXSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H12N8O/c18-7-12-6-11(3-4-21-12)13-8-20-9-14(22-13)17-23-16(24-26-17)15-2-1-5-25(15)10-19/h3-4,6,8-9,15H,1-2,5H2/t15-/m0/s1.
What are the key properties of 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile?
4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile has a molecular weight of 344.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 130454725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).