4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile

C18H19N5O2 — CID 100617659

IUPAC4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile
SMILESCN(C)c1cncc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C18H19N5O2/c1-22(2)16-10-20-11-17(21-16)25-15-7-8-23(12-15)18(24)14-5-3-13(9-19)4-6-14/h3-6,10-11,15H,7-8,12H2,1-2H3/t15-/m0/s1
InChIKeyYXMVCUXUKGGNOM-HNNXBMFYSA-N
MW337.38 g/mol
LogP1.71
Rot. Bonds4

About 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile

4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile (PubChem CID 100617659) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile
PubChem CID100617659
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile
SMILESCN(C)c1cncc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C18H19N5O2/c1-22(2)16-10-20-11-17(21-16)25-15-7-8-23(12-15)18(24)14-5-3-13(9-19)4-6-14/h3-6,10-11,15H,7-8,12H2,1-2H3/t15-/m0/s1
InChIKeyYXMVCUXUKGGNOM-HNNXBMFYSA-N
XLogP1.71
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 90637779
[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone
CID 100619229
4-[(3R)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100631894
[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-indolizin-2-ylmethanone
CID 100618627
[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 91627088
4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100627350
ethyl 3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carboxylate
CID 90637870
4-(3-quinolin-2-yloxypyrrolidine-1-carbonyl)benzonitrile
CID 91815852
[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 100617746
[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 90638060
1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 90637713
1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone
CID 91627081

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile (CID 100617659) is 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile is CN(C)c1cncc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)n1.
What is the InChIKey of 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is YXMVCUXUKGGNOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-22(2)16-10-20-11-17(21-16)25-15-7-8-23(12-15)18(24)14-5-3-13(9-19)4-6-14/h3-6,10-11,15H,7-8,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile?
4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 337.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 100617659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).