(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide

C13H18N6O — CID 50995557

IUPAC(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2nccnc2C#N)C1
InChIInChI=1S/C13H18N6O/c1-2-10(15)13(20)18-9-3-6-19(8-9)12-11(7-14)16-4-5-17-12/h4-5,9-10H,2-3,6,8,15H2,1H3,(H,18,20)/t9-,10-/m0/s1
InChIKeyACERGPMVHLLCMU-UWVGGRQHSA-N
MW274.33 g/mol
LogP-0.22
Rot. Bonds4

About (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide

(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide (PubChem CID 50995557) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide
PubChem CID50995557
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2nccnc2C#N)C1
InChIInChI=1S/C13H18N6O/c1-2-10(15)13(20)18-9-3-6-19(8-9)12-11(7-14)16-4-5-17-12/h4-5,9-10H,2-3,6,8,15H2,1H3,(H,18,20)/t9-,10-/m0/s1
InChIKeyACERGPMVHLLCMU-UWVGGRQHSA-N
XLogP-0.22
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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3-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl-methylamino]pyrazine-2-carbonitrile
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1-[3-[(3,6-Dimethylpyrazin-2-yl)amino]propyl]pyrrolidin-2-one
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(4S)-4-[[3-(dimethylamino)pyrazin-2-yl]amino]-1-methylpyrrolidin-2-one
CID 164631980
3-[[(2R)-3-methyl-2-pyrrolidin-1-ylbutyl]amino]pyrazine-2-carbonitrile
CID 164633815
3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
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3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 68810297
3-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
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3-[4-[(3S,5S)-5-(3-fluoroazetidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 68811915
2-[(3-cyanopyrazin-2-yl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 71996237
2-[(2S,4S)-2-[[(5-cyanopyrazin-2-yl)-methylamino]methyl]-4-fluoropyrrolidin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide (CID 50995557) is (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide is CC[C@H](N)C(=O)N[C@H]1CCN(c2nccnc2C#N)C1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide?
The InChIKey is ACERGPMVHLLCMU-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N6O/c1-2-10(15)13(20)18-9-3-6-19(8-9)12-11(7-14)16-4-5-17-12/h4-5,9-10H,2-3,6,8,15H2,1H3,(H,18,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide?
(2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide has a molecular weight of 274.33 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-1-(3-cyanopyrazin-2-yl)pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 50995557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).