tert-butyl 5-[[(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-carboxylate

C25H30F3N3O7 — CID 171557239

IUPACtert-butyl 5-[[(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-carboxylate
SMILESC[C@H]1O[C@H](COc2cnc(C(=O)OC(C)(C)C)cn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H30F3N3O7/c1-13-19-21(37-24(5,6)36-19)20(35-17-9-7-8-16(31-17)25(26,27)28)15(34-13)12-33-18-11-29-14(10-30-18)22(32)38-23(2,3)4/h7-11,13,15,19-21H,12H2,1-6H3/t13-,15-,19+,20+,21+/m1/s1
InChIKeyXLQORXOXLUTAIE-HLVYHMRXSA-N
MW541.52 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl 5-[[(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-carboxylate

tert-butyl 5-[[(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-carboxylate (PubChem CID 171557239) has the molecular formula C25H30F3N3O7 and a molecular weight of 541.52 g/mol. Its IUPAC name is tert-butyl 5-[[(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-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(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-carboxylate
PubChem CID171557239
Molecular FormulaC25H30F3N3O7
Molecular Weight541.52 g/mol
Exact Mass541.20
IUPAC Nametert-butyl 5-[[(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-carboxylate
SMILESC[C@H]1O[C@H](COc2cnc(C(=O)OC(C)(C)C)cn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H30F3N3O7/c1-13-19-21(37-24(5,6)36-19)20(35-17-9-7-8-16(31-17)25(26,27)28)15(34-13)12-33-18-11-29-14(10-30-18)22(32)38-23(2,3)4/h7-11,13,15,19-21H,12H2,1-6H3/t13-,15-,19+,20+,21+/m1/s1
InChIKeyXLQORXOXLUTAIE-HLVYHMRXSA-N
XLogP3.98
TPSA111.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-[[(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-carboxylate with MolForge

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Related Compounds

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
2-[[(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]-5-bromopyrazine
CID 171557185
(2R,3R,4S,5R,6R)-2-methyl-6-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557382
2-[[(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]pyrazine
CID 171557387
5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 171557998
5-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 171558265
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
(2R,3R,4S,5R,6R)-2-methyl-5-pyrazin-2-yloxy-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxane-3,4-diol
CID 171558830
5-Methoxypyrazine-2-carboxylic acid;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 177015176
5-[[3-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 177015390
Methyl 5-(1,1-difluoroethyl)-6-pyridin-2-yloxypyrazine-2-carboxylate
CID 177934934
pyrazin-2-yl-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155825645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(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-carboxylate?
The IUPAC name of tert-butyl 5-[[(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-carboxylate (CID 171557239) is tert-butyl 5-[[(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-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(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-carboxylate?
The canonical SMILES for tert-butyl 5-[[(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-carboxylate is C[C@H]1O[C@H](COc2cnc(C(=O)OC(C)(C)C)cn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl 5-[[(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-carboxylate?
The InChIKey is XLQORXOXLUTAIE-HLVYHMRXSA-N. The full InChI is InChI=1S/C25H30F3N3O7/c1-13-19-21(37-24(5,6)36-19)20(35-17-9-7-8-16(31-17)25(26,27)28)15(34-13)12-33-18-11-29-14(10-30-18)22(32)38-23(2,3)4/h7-11,13,15,19-21H,12H2,1-6H3/t13-,15-,19+,20+,21+/m1/s1.
What are the key properties of tert-butyl 5-[[(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-carboxylate?
tert-butyl 5-[[(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-carboxylate has a molecular weight of 541.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(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-carboxylate is sourced from PubChem (CID 171557239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).