tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate

C27H33F3N6O6 — CID 171558574

IUPACtert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)cn2)C1
InChIInChI=1S/C27H33F3N6O6/c1-25(2,3)42-24(37)36-7-6-15(12-36)16-8-33-21(11-32-16)39-14-18-23-22(40-26(4,5)41-23)17(13-38-18)34-20-10-31-9-19(35-20)27(28,29)30/h6,8-11,17-18,22-23H,7,12-14H2,1-5H3,(H,34,35)/t17-,18+,22+,23-/m0/s1
InChIKeyAXTXPEOEEWLPTL-RBHHUKDOSA-N
MW594.59 g/mol
LogP3.70
Rot. Bonds6

About tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 171558574) has the molecular formula C27H33F3N6O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID171558574
Molecular FormulaC27H33F3N6O6
Molecular Weight594.59 g/mol
Exact Mass594.24
IUPAC Nametert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)cn2)C1
InChIInChI=1S/C27H33F3N6O6/c1-25(2,3)42-24(37)36-7-6-15(12-36)16-8-33-21(11-32-16)39-14-18-23-22(40-26(4,5)41-23)17(13-38-18)34-20-10-31-9-19(35-20)27(28,29)30/h6,8-11,17-18,22-23H,7,12-14H2,1-5H3,(H,34,35)/t17-,18+,22+,23-/m0/s1
InChIKeyAXTXPEOEEWLPTL-RBHHUKDOSA-N
XLogP3.70
TPSA130.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]pyrrolidine-1-carboxylate
CID 171557075
tert-butyl 4-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
CID 171557916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 171558574) is tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)cn2)C1.
What is the InChIKey of tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is AXTXPEOEEWLPTL-RBHHUKDOSA-N. The full InChI is InChI=1S/C27H33F3N6O6/c1-25(2,3)42-24(37)36-7-6-15(12-36)16-8-33-21(11-32-16)39-14-18-23-22(40-26(4,5)41-23)17(13-38-18)34-20-10-31-9-19(35-20)27(28,29)30/h6,8-11,17-18,22-23H,7,12-14H2,1-5H3,(H,34,35)/t17-,18+,22+,23-/m0/s1.
What are the key properties of tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 594.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 171558574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).