(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C18H21F3N4O5 — CID 171557635

IUPAC(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=C/C=N\C(=C/C)OC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C18H21F3N4O5/c1-3-5-23-12(4-2)28-8-17-9-29-16(30-17)13(14(26)15(17)27)25-11-7-22-6-10(24-11)18(19,20)21/h3-7,13-16,26-27H,1,8-9H2,2H3,(H,24,25)/b12-4+,23-5-/t13-,14-,15-,16+,17+/m1/s1
InChIKeyDCFBFLYLBPTGSO-IBMPLIHQSA-N
MW430.38 g/mol
LogP1.26
Rot. Bonds7

About (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171557635) has the molecular formula C18H21F3N4O5 and a molecular weight of 430.38 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-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-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171557635
Molecular FormulaC18H21F3N4O5
Molecular Weight430.38 g/mol
Exact Mass430.15
IUPAC Name(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=C/C=N\C(=C/C)OC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C18H21F3N4O5/c1-3-5-23-12(4-2)28-8-17-9-29-16(30-17)13(14(26)15(17)27)25-11-7-22-6-10(24-11)18(19,20)21/h3-7,13-16,26-27H,1,8-9H2,2H3,(H,24,25)/b12-4+,23-5-/t13-,14-,15-,16+,17+/m1/s1
InChIKeyDCFBFLYLBPTGSO-IBMPLIHQSA-N
XLogP1.26
TPSA118.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-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

(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 168087334
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221495
((3aR,4R,7S,7aR)-2,2-dimethyl-7-((6-(trifluoromethyl)pyrazin-2-yl)amino)tetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol
CID 167221666
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221746
(2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221782
N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221978
(1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167447971
(1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167490871
[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 167491141
(1S,2R,3R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 169660493
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982656
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399973

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-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-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171557635) is (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-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-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-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-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C=C/C=N\C(=C/C)OC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is DCFBFLYLBPTGSO-IBMPLIHQSA-N. The full InChI is InChI=1S/C18H21F3N4O5/c1-3-5-23-12(4-2)28-8-17-9-29-16(30-17)13(14(26)15(17)27)25-11-7-22-6-10(24-11)18(19,20)21/h3-7,13-16,26-27H,1,8-9H2,2H3,(H,24,25)/b12-4+,23-5-/t13-,14-,15-,16+,17+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 430.38 g/mol, XLogP of 1.26, 7 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-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171557635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).