(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

C17H17F3N4O5 — CID 171558331

IUPAC(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
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](COc3cccnn3)(O2)[C@@H]1O
InChIInChI=1S/C17H17F3N4O5/c18-17(19,20)9-3-1-4-10(22-9)23-12-13(25)14(26)16(8-28-15(12)29-16)7-27-11-5-2-6-21-24-11/h1-6,12-15,25-26H,7-8H2,(H,22,23)/t12-,13-,14-,15+,16+/m1/s1
InChIKeyRFFRSHKTZSDTAI-SUJAAXHWSA-N
MW414.34 g/mol
LogP0.60
Rot. Bonds5

About (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

(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 (PubChem CID 171558331) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171558331
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name(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
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](COc3cccnn3)(O2)[C@@H]1O
InChIInChI=1S/C17H17F3N4O5/c18-17(19,20)9-3-1-4-10(22-9)23-12-13(25)14(26)16(8-28-15(12)29-16)7-27-11-5-2-6-21-24-11/h1-6,12-15,25-26H,7-8H2,(H,22,23)/t12-,13-,14-,15+,16+/m1/s1
InChIKeyRFFRSHKTZSDTAI-SUJAAXHWSA-N
XLogP0.60
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 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
6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
CID 171556739
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557009
(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
(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557281
(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171558096
(2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558366
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
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
6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
CID 177015513
(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)-2-pyridinyl]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)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171558331) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1[C@@H](Nc2cccc(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)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is RFFRSHKTZSDTAI-SUJAAXHWSA-N. The full InChI is InChI=1S/C17H17F3N4O5/c18-17(19,20)9-3-1-4-10(22-9)23-12-13(25)14(26)16(8-28-15(12)29-16)7-27-11-5-2-6-21-24-11/h1-6,12-15,25-26H,7-8H2,(H,22,23)/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.34 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171558331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).