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

C15H17F3N6O3 — CID 171557216

IUPAC(2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNc1cccnn1
InChIInChI=1S/C15H17F3N6O3/c16-15(17,18)10-5-19-6-12(23-10)22-8-7-27-9(14(26)13(8)25)4-20-11-2-1-3-21-24-11/h1-3,5-6,8-9,13-14,25-26H,4,7H2,(H,20,24)(H,22,23)/t8-,9+,13+,14-/m0/s1
InChIKeyYYNMQKPXRRTHBI-DZLLMUEISA-N
MW386.33 g/mol
LogP0.30
Rot. Bonds5

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

(2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557216) has the molecular formula C15H17F3N6O3 and a molecular weight of 386.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171557216
Molecular FormulaC15H17F3N6O3
Molecular Weight386.33 g/mol
Exact Mass386.13
IUPAC Name(2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNc1cccnn1
InChIInChI=1S/C15H17F3N6O3/c16-15(17,18)10-5-19-6-12(23-10)22-8-7-27-9(14(26)13(8)25)4-20-11-2-1-3-21-24-11/h1-3,5-6,8-9,13-14,25-26H,4,7H2,(H,20,24)(H,22,23)/t8-,9+,13+,14-/m0/s1
InChIKeyYYNMQKPXRRTHBI-DZLLMUEISA-N
XLogP0.30
TPSA125.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3aS,7S,7aR)-2,2-dimethyl-5-pyridazin-3-yl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171556810
(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
(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
(2R,3R,4R,5S)-2-[(pyridin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557390
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
(2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 171557497
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
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridazine-4-carboxamide
CID 171557932
2-[(Pyridazin-4-ylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171558364

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171557216) is (2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNc1cccnn1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is YYNMQKPXRRTHBI-DZLLMUEISA-N. The full InChI is InChI=1S/C15H17F3N6O3/c16-15(17,18)10-5-19-6-12(23-10)22-8-7-27-9(14(26)13(8)25)4-20-11-2-1-3-21-24-11/h1-3,5-6,8-9,13-14,25-26H,4,7H2,(H,20,24)(H,22,23)/t8-,9+,13+,14-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 386.33 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).