[1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C16H21F3N5O4+ — CID 91149051

IUPAC[1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESNCCC[C@H](Nc1cnccn1)C(=O)[N+]1(OC(=O)C(F)(F)F)CCCC1C=O
InChIInChI=1S/C16H21F3N5O4/c17-16(18,19)15(27)28-24(8-2-3-11(24)10-25)14(26)12(4-1-5-20)23-13-9-21-6-7-22-13/h6-7,9-12H,1-5,8,20H2,(H,22,23)/q+1/t11?,12-,24?/m0/s1
InChIKeyWGAIWFSRWFNGCF-FBPWQDLSSA-N
MW404.37 g/mol
LogP0.72
Rot. Bonds7

About [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 91149051) has the molecular formula C16H21F3N5O4+ and a molecular weight of 404.37 g/mol. Its IUPAC name is [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID91149051
Molecular FormulaC16H21F3N5O4+
Molecular Weight404.37 g/mol
Exact Mass404.15
IUPAC Name[1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESNCCC[C@H](Nc1cnccn1)C(=O)[N+]1(OC(=O)C(F)(F)F)CCCC1C=O
InChIInChI=1S/C16H21F3N5O4/c17-16(18,19)15(27)28-24(8-2-3-11(24)10-25)14(26)12(4-1-5-20)23-13-9-21-6-7-22-13/h6-7,9-12H,1-5,8,20H2,(H,22,23)/q+1/t11?,12-,24?/m0/s1
InChIKeyWGAIWFSRWFNGCF-FBPWQDLSSA-N
XLogP0.72
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 91149051) is [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is NCCC[C@H](Nc1cnccn1)C(=O)[N+]1(OC(=O)C(F)(F)F)CCCC1C=O.
What is the InChIKey of [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is WGAIWFSRWFNGCF-FBPWQDLSSA-N. The full InChI is InChI=1S/C16H21F3N5O4/c17-16(18,19)15(27)28-24(8-2-3-11(24)10-25)14(26)12(4-1-5-20)23-13-9-21-6-7-22-13/h6-7,9-12H,1-5,8,20H2,(H,22,23)/q+1/t11?,12-,24?/m0/s1.
What are the key properties of [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 404.37 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-5-amino-2-(pyrazin-2-ylamino)pentanoyl]-2-formylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91149051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).