(2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol

C16H17F3N6O3 — CID 171557497

IUPAC(2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)C(/C=N/c2cncc(C(F)(F)F)n2)CO[C@@H]1CNc1cccnn1
InChIInChI=1S/C16H17F3N6O3/c17-16(18,19)11-6-20-7-13(24-11)21-4-9-8-28-10(15(27)14(9)26)5-22-12-2-1-3-23-25-12/h1-4,6-7,9-10,14-15,26-27H,5,8H2,(H,22,25)/b21-4+/t9?,10-,14-,15+/m1/s1
InChIKeyUIJZIZIMHLCLLT-JTRPENIISA-N
MW398.35 g/mol
LogP0.84
Rot. Bonds5

About (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol

(2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (PubChem CID 171557497) has the molecular formula C16H17F3N6O3 and a molecular weight of 398.35 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
PubChem CID171557497
Molecular FormulaC16H17F3N6O3
Molecular Weight398.35 g/mol
Exact Mass398.13
IUPAC Name(2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)C(/C=N/c2cncc(C(F)(F)F)n2)CO[C@@H]1CNc1cccnn1
InChIInChI=1S/C16H17F3N6O3/c17-16(18,19)11-6-20-7-13(24-11)21-4-9-8-28-10(15(27)14(9)26)5-22-12-2-1-3-23-25-12/h1-4,6-7,9-10,14-15,26-27H,5,8H2,(H,22,25)/b21-4+/t9?,10-,14-,15+/m1/s1
InChIKeyUIJZIZIMHLCLLT-JTRPENIISA-N
XLogP0.84
TPSA125.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-[(pyridazin-4-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556945
1-Pyridazin-3-ylpiperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171557146
(2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557216
(3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557249
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]pyridazin-4-amine;6-(trifluoromethyl)pyrazin-2-amine
CID 171557286
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridazin-4-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557485
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridazin-3-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557736
(3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557920
2-[(Pyridazin-4-ylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171558364
1-[6-[4-(Hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015752
Ethane;2-methyl-1-pyridazin-3-ylpiperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 178007918
(3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 178007940

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (CID 171557497) is (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is O[C@@H]1[C@H](O)C(/C=N/c2cncc(C(F)(F)F)n2)CO[C@@H]1CNc1cccnn1.
What is the InChIKey of (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The InChIKey is UIJZIZIMHLCLLT-JTRPENIISA-N. The full InChI is InChI=1S/C16H17F3N6O3/c17-16(18,19)11-6-20-7-13(24-11)21-4-9-8-28-10(15(27)14(9)26)5-22-12-2-1-3-23-25-12/h1-4,6-7,9-10,14-15,26-27H,5,8H2,(H,22,25)/b21-4+/t9?,10-,14-,15+/m1/s1.
What are the key properties of (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
(2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol has a molecular weight of 398.35 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is sourced from PubChem (CID 171557497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).