3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C20H21N5O4S — CID 90636584

IUPAC3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C20H21N5O4S/c21-13-18-19(23-9-8-22-18)29-16-7-12-24(14-16)20(26)15-3-5-17(6-4-15)30(27,28)25-10-1-2-11-25/h3-6,8-9,16H,1-2,7,10-12,14H2
InChIKeyGWNJFRKVFNSQPJ-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.43
Rot. Bonds5

About 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636584) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636584
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C20H21N5O4S/c21-13-18-19(23-9-8-22-18)29-16-7-12-24(14-16)20(26)15-3-5-17(6-4-15)30(27,28)25-10-1-2-11-25/h3-6,8-9,16H,1-2,7,10-12,14H2
InChIKeyGWNJFRKVFNSQPJ-UHFFFAOYSA-N
XLogP1.43
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636515
3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626761
3-[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636546
3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636527
3-[(3R)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755756
[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90638724
3-[(3S)-1-(3-cyanobenzoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650587
3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627978
(4-piperidin-1-ylsulfonylphenyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259844
3-[1-(6-ethoxypyridine-3-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628047
3-(1-propanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636478
3-[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626816

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636584) is 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1OC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is GWNJFRKVFNSQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c21-13-18-19(23-9-8-22-18)29-16-7-12-24(14-16)20(26)15-3-5-17(6-4-15)30(27,28)25-10-1-2-11-25/h3-6,8-9,16H,1-2,7,10-12,14H2.
What are the key properties of 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 427.49 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).