(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

C18H19F3N4O3 — CID 171558010

IUPAC(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3cnccn3)C[C@@H]2O1
InChIInChI=1S/C18H19F3N4O3/c1-17(2)27-12-10-25(14-8-22-6-7-23-14)9-11(16(12)28-17)26-15-5-3-4-13(24-15)18(19,20)21/h3-8,11-12,16H,9-10H2,1-2H3/t11-,12-,16+/m0/s1
InChIKeyYWNLZDZWXMGKLA-MQIPJXDCSA-N
MW396.37 g/mol
LogP2.68
Rot. Bonds3

About (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 171558010) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
PubChem CID171558010
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3cnccn3)C[C@@H]2O1
InChIInChI=1S/C18H19F3N4O3/c1-17(2)27-12-10-25(14-8-22-6-7-23-14)9-11(16(12)28-17)26-15-5-3-4-13(24-15)18(19,20)21/h3-8,11-12,16H,9-10H2,1-2H3/t11-,12-,16+/m0/s1
InChIKeyYWNLZDZWXMGKLA-MQIPJXDCSA-N
XLogP2.68
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine with MolForge

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Related Compounds

[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[[6-(trifluoromethyl)-3-pyridyl]oxy]piperidine-1-carboxylate
CID 56946606
3-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]-8-pyridin-2-yl-1,4-dioxa-8-azaspiro[4.5]decane
CID 118716705
(2S)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-(phenoxymethyl)morpholine
CID 127032082
(6R)-2-nitro-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 137634361
2-nitro-7-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 166625939
3-[4-[(6-Methyl-2-pyridinyl)oxy]piperidin-1-yl]pyrazine-2-carbonitrile
CID 84600658
(2S)-2-[(3,4-difluorophenoxy)methyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)morpholine
CID 171343257
(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane
CID 75536866
3-(6-Methoxypyridin-3-yl)-2-pyridin-2-yl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridine
CID 53251452
3-(6-Methoxypyridin-3-yl)-2-pyridin-2-yl-6-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridine
CID 53251453
4-[2-Methyl-3-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 71139151
(7R,8aS)-7-[(5-chloropyridin-2-yl)oxy]-2-[6-(trifluoromethyl)pyridin-2-yl]-octahydropyrrolo[1,2-a]pyrazine
CID 71548274

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (CID 171558010) is (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3cnccn3)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is YWNLZDZWXMGKLA-MQIPJXDCSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-17(2)27-12-10-25(14-8-22-6-7-23-14)9-11(16(12)28-17)26-15-5-3-4-13(24-15)18(19,20)21/h3-8,11-12,16H,9-10H2,1-2H3/t11-,12-,16+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 396.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 171558010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).