2-[[(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]methoxy]pyrazine

C20H22F3N3O5 — CID 171558371

IUPAC2-[[(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]methoxy]pyrazine
SMILESC[C@H]1O[C@H](COc2cnccn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H22F3N3O5/c1-11-16-18(31-19(2,3)30-16)17(12(28-11)10-27-15-9-24-7-8-25-15)29-14-6-4-5-13(26-14)20(21,22)23/h4-9,11-12,16-18H,10H2,1-3H3/t11-,12-,16+,17+,18+/m1/s1
InChIKeyKKBIVOCFRVQTAG-UAVHIVOPSA-N
MW441.41 g/mol
LogP3.02
Rot. Bonds5

About 2-[[(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]methoxy]pyrazine

2-[[(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]methoxy]pyrazine (PubChem CID 171558371) has the molecular formula C20H22F3N3O5 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[[(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]methoxy]pyrazine.

Molecular Properties

Compound Name2-[[(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]methoxy]pyrazine
PubChem CID171558371
Molecular FormulaC20H22F3N3O5
Molecular Weight441.41 g/mol
Exact Mass441.15
IUPAC Name2-[[(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]methoxy]pyrazine
SMILESC[C@H]1O[C@H](COc2cnccn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H22F3N3O5/c1-11-16-18(31-19(2,3)30-16)17(12(28-11)10-27-15-9-24-7-8-25-15)29-14-6-4-5-13(26-14)20(21,22)23/h4-9,11-12,16-18H,10H2,1-3H3/t11-,12-,16+,17+,18+/m1/s1
InChIKeyKKBIVOCFRVQTAG-UAVHIVOPSA-N
XLogP3.02
TPSA84.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[(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]methoxy]pyrazine with MolForge

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Related Compounds

(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97388355
2-[Difluoro-(6-fluorooxan-3-yl)oxymethyl]-5-[difluoro-(5-pentyl-1,3-dioxan-2-yl)methoxy]pyridine
CID 89850346
2-[Difluoro-(6-fluorooxan-3-yl)oxymethyl]-5-[difluoro-(5-methyl-1,3-dioxan-2-yl)methoxy]pyridine
CID 89851255
2-(2,2-Difluoroethoxy)-5-methylpyrazine;ethane;2-methyl-5-(trifluoromethoxy)pyridine
CID 142379196
6-[1-[4-[5-(Trifluoromethoxy)pyridin-2-yl]oxypiperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287174
6-[1-[4-[5-(Trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287203
2-[1-[1-(5,6-Dimethoxy-2-pyridinyl)ethyl]piperidin-4-yl]oxy-3,5-difluoropyridine
CID 153376674
2-(2,2-Difluoropropoxy)-5-(3-ethoxysulfanyloxy-5-pyridin-2-yloxy-2-pyridinyl)pyrazine
CID 157410289
7-fluoro-6-[1-[(3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 166727426
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556623
(2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556836
2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556897

Frequently Asked Questions

What is the IUPAC name of 2-[[(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]methoxy]pyrazine?
The IUPAC name of 2-[[(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]methoxy]pyrazine (CID 171558371) is 2-[[(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]methoxy]pyrazine.
What is the SMILES notation for 2-[[(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]methoxy]pyrazine?
The canonical SMILES for 2-[[(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]methoxy]pyrazine is C[C@H]1O[C@H](COc2cnccn2)[C@H](Oc2cccc(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-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]pyrazine?
The InChIKey is KKBIVOCFRVQTAG-UAVHIVOPSA-N. The full InChI is InChI=1S/C20H22F3N3O5/c1-11-16-18(31-19(2,3)30-16)17(12(28-11)10-27-15-9-24-7-8-25-15)29-14-6-4-5-13(26-14)20(21,22)23/h4-9,11-12,16-18H,10H2,1-3H3/t11-,12-,16+,17+,18+/m1/s1.
What are the key properties of 2-[[(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]methoxy]pyrazine?
2-[[(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]methoxy]pyrazine has a molecular weight of 441.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(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]methoxy]pyrazine is sourced from PubChem (CID 171558371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).