2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine

C14H23F3N4O5 — CID 177015465

IUPAC2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine
SMILESCO.Nc1cncc(C(F)(F)F)n1.O=CCNCC1OCCC(O)C1O
InChIInChI=1S/C8H15NO4.C5H4F3N3.CH4O/c10-3-2-9-5-7-8(12)6(11)1-4-13-7;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3,6-9,11-12H,1-2,4-5H2;1-2H,(H2,9,11);2H,1H3
InChIKeyWWIRJQVOTWFUKD-UHFFFAOYSA-N
MW384.36 g/mol
LogP-1.03
Rot. Bonds4

About 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine

2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015465) has the molecular formula C14H23F3N4O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015465
Molecular FormulaC14H23F3N4O5
Molecular Weight384.36 g/mol
Exact Mass384.16
IUPAC Name2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine
SMILESCO.Nc1cncc(C(F)(F)F)n1.O=CCNCC1OCCC(O)C1O
InChIInChI=1S/C8H15NO4.C5H4F3N3.CH4O/c10-3-2-9-5-7-8(12)6(11)1-4-13-7;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3,6-9,11-12H,1-2,4-5H2;1-2H,(H2,9,11);2H,1H3
InChIKeyWWIRJQVOTWFUKD-UHFFFAOYSA-N
XLogP-1.03
TPSA150.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221665
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167408590
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221498
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221555
(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558
2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 167221570
2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 167221571
(2R,3R,4R,5S)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221691
3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid
CID 167221728
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221736

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine (CID 177015465) is 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine is CO.Nc1cncc(C(F)(F)F)n1.O=CCNCC1OCCC(O)C1O.
What is the InChIKey of 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is WWIRJQVOTWFUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4.C5H4F3N3.CH4O/c10-3-2-9-5-7-8(12)6(11)1-4-13-7;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3,6-9,11-12H,1-2,4-5H2;1-2H,(H2,9,11);2H,1H3.
What are the key properties of 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine?
2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 384.36 g/mol, XLogP of -1.03, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).