N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide

C13H17N5O4S — CID 100755123

IUPACN-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(CC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1)S(C)(=O)=O
InChIInChI=1S/C13H17N5O4S/c1-17(23(2,20)21)9-12(19)18-6-3-10(8-18)22-13-11(7-14)15-4-5-16-13/h4-5,10H,3,6,8-9H2,1-2H3/t10-/m1/s1
InChIKeySIMAMFIRWLTNHE-SNVBAGLBSA-N
MW339.38 g/mol
LogP-0.78
Rot. Bonds5

About N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide

N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide (PubChem CID 100755123) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
PubChem CID100755123
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC NameN-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(CC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1)S(C)(=O)=O
InChIInChI=1S/C13H17N5O4S/c1-17(23(2,20)21)9-12(19)18-6-3-10(8-18)22-13-11(7-14)15-4-5-16-13/h4-5,10H,3,6,8-9H2,1-2H3/t10-/m1/s1
InChIKeySIMAMFIRWLTNHE-SNVBAGLBSA-N
XLogP-0.78
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-propanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636478
3-(1-butanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636477
N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 91626176
N-[2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 122249265
3-[1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636457
3-(1-methylsulfonylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 91626857
3-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636451
3-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755951
3-[1-(2-pyridin-3-ylacetyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626818
3-[(3R)-1-(2-thiophen-3-ylacetyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755466
3-[1-(2-naphthalen-1-ylacetyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636576
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636665

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide (CID 100755123) is N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide is CN(CC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1)S(C)(=O)=O.
What is the InChIKey of N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The InChIKey is SIMAMFIRWLTNHE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-17(23(2,20)21)9-12(19)18-6-3-10(8-18)22-13-11(7-14)15-4-5-16-13/h4-5,10H,3,6,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide has a molecular weight of 339.38 g/mol, XLogP of -0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 100755123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).