(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C16H16F3N5O5 — CID 171557264

IUPAC(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC[C@](COc3cccnn3)(O2)[C@@H]1O
InChIInChI=1S/C16H16F3N5O5/c17-16(18,19)8-4-20-5-9(22-8)23-11-12(25)13(26)15(7-28-14(11)29-15)6-27-10-2-1-3-21-24-10/h1-5,11-14,25-26H,6-7H2,(H,22,23)/t11-,12-,13-,14+,15+/m1/s1
InChIKeyHYCJUFBKBGXVQY-ZSAUSMIDSA-N
MW415.33 g/mol
LogP-0.01
Rot. Bonds5

About (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171557264) has the molecular formula C16H16F3N5O5 and a molecular weight of 415.33 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171557264
Molecular FormulaC16H16F3N5O5
Molecular Weight415.33 g/mol
Exact Mass415.11
IUPAC Name(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC[C@](COc3cccnn3)(O2)[C@@H]1O
InChIInChI=1S/C16H16F3N5O5/c17-16(18,19)8-4-20-5-9(22-8)23-11-12(25)13(26)15(7-28-14(11)29-15)6-27-10-2-1-3-21-24-10/h1-5,11-14,25-26H,6-7H2,(H,22,23)/t11-,12-,13-,14+,15+/m1/s1
InChIKeyHYCJUFBKBGXVQY-ZSAUSMIDSA-N
XLogP-0.01
TPSA131.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556725
tert-butyl N-[6-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]carbamate
CID 171556743
N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557549
(2R,3R,4R,5S)-2-[(6-aminopyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557764
(2R,3R,4R,5S)-2-[(6-piperazin-1-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558194
(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171558331
6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558368
(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558381
6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide
CID 176307097
(1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 177015747

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171557264) is (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is O[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC[C@](COc3cccnn3)(O2)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is HYCJUFBKBGXVQY-ZSAUSMIDSA-N. The full InChI is InChI=1S/C16H16F3N5O5/c17-16(18,19)8-4-20-5-9(22-8)23-11-12(25)13(26)15(7-28-14(11)29-15)6-27-10-2-1-3-21-24-10/h1-5,11-14,25-26H,6-7H2,(H,22,23)/t11-,12-,13-,14+,15+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 415.33 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171557264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).