2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine

C19H21F3N4O5 — CID 171558620

IUPAC2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
SMILESC[C@H]1O[C@H](COc2cnccn2)[C@H](Oc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H21F3N4O5/c1-10-15-17(31-18(2,3)30-15)16(11(28-10)9-27-13-7-23-4-5-25-13)29-14-8-24-6-12(26-14)19(20,21)22/h4-8,10-11,15-17H,9H2,1-3H3/t10-,11-,15+,16+,17+/m1/s1
InChIKeyFOHDKMMKTFMGJL-MMXTVTHKSA-N
MW442.39 g/mol
LogP2.42
Rot. Bonds5

About 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine

2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine (PubChem CID 171558620) has the molecular formula C19H21F3N4O5 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine.

Molecular Properties

Compound Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
PubChem CID171558620
Molecular FormulaC19H21F3N4O5
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
SMILESC[C@H]1O[C@H](COc2cnccn2)[C@H](Oc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H21F3N4O5/c1-10-15-17(31-18(2,3)30-15)16(11(28-10)9-27-13-7-23-4-5-25-13)29-14-8-24-6-12(26-14)19(20,21)22/h4-8,10-11,15-17H,9H2,1-3H3/t10-,11-,15+,16+,17+/m1/s1
InChIKeyFOHDKMMKTFMGJL-MMXTVTHKSA-N
XLogP2.42
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine with MolForge

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Related Compounds

(2R,3R,4S,5S)-2-(pyrazin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557655
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171557835
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-propa-1,2-dienyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 171558321
2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine
CID 171558453
(2R,3R,4S,5R,6R)-2-methyl-6-(pyrazin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558456
2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 171558471
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171558669
2-[[(3aS,4R,7S,7aR)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 177777613

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
The IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine (CID 171558620) is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine.
What is the SMILES notation for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
The canonical SMILES for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine is C[C@H]1O[C@H](COc2cnccn2)[C@H](Oc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
The InChIKey is FOHDKMMKTFMGJL-MMXTVTHKSA-N. The full InChI is InChI=1S/C19H21F3N4O5/c1-10-15-17(31-18(2,3)30-15)16(11(28-10)9-27-13-7-23-4-5-25-13)29-14-8-24-6-12(26-14)19(20,21)22/h4-8,10-11,15-17H,9H2,1-3H3/t10-,11-,15+,16+,17+/m1/s1.
What are the key properties of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine has a molecular weight of 442.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine is sourced from PubChem (CID 171558620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).