(2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C19H18F3N3O5 — CID 171558253

IUPAC(2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC#Cc1ccc(OC[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2Oc2cccc(C(F)(F)F)n2)nn1
InChIInChI=1S/C19H18F3N3O5/c1-3-11-7-8-15(25-24-11)28-9-12-18(17(27)16(26)10(2)29-12)30-14-6-4-5-13(23-14)19(20,21)22/h1,4-8,10,12,16-18,26-27H,9H2,2H3/t10-,12-,16+,17+,18+/m1/s1
InChIKeyZVMZPYYHMUILLR-SXQBVPBGSA-N
MW425.36 g/mol
LogP1.21
Rot. Bonds5

About (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171558253) has the molecular formula C19H18F3N3O5 and a molecular weight of 425.36 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171558253
Molecular FormulaC19H18F3N3O5
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name(2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC#Cc1ccc(OC[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2Oc2cccc(C(F)(F)F)n2)nn1
InChIInChI=1S/C19H18F3N3O5/c1-3-11-7-8-15(25-24-11)28-9-12-18(17(27)16(26)10(2)29-12)30-14-6-4-5-13(23-14)19(20,21)22/h1,4-8,10,12,16-18,26-27H,9H2,2H3/t10-,12-,16+,17+,18+/m1/s1
InChIKeyZVMZPYYHMUILLR-SXQBVPBGSA-N
XLogP1.21
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-6-bromopyridazine
CID 171556624
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171556666
(2R,3R,4S,5R,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556719
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
CID 171556723
6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethynyl]pyridazine-3-carboxylic acid
CID 171556797
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556803
6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171556820
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556888
(2R,3R,4S,5R,6R)-2-methyl-6-(3-pyridazin-3-yloxyprop-1-ynyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556953
6-[3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-ynoxy]pyridazine-3-carboxylic acid
CID 171556958
(2R,3R,4S,5R,6R)-6-(3-hydroxypropyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557020

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171558253) is (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is C#Cc1ccc(OC[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2Oc2cccc(C(F)(F)F)n2)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is ZVMZPYYHMUILLR-SXQBVPBGSA-N. The full InChI is InChI=1S/C19H18F3N3O5/c1-3-11-7-8-15(25-24-11)28-9-12-18(17(27)16(26)10(2)29-12)30-14-6-4-5-13(23-14)19(20,21)22/h1,4-8,10,12,16-18,26-27H,9H2,2H3/t10-,12-,16+,17+,18+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 425.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171558253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).