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

C27H35F3N6O6 — CID 171557075

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]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(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/C27H35F3N6O6/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/h8-11,15,17-18,22-23H,6-7,12-14H2,1-5H3,(H,34,35)/t15?,17-,18+,22+,23-/m0/s1
InChIKeyFQGIMESIMSUVJC-HJUWMPCFSA-N
MW596.61 g/mol
LogP3.79
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]pyrrolidine-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]pyrrolidine-1-carboxylate (PubChem CID 171557075) has the molecular formula C27H35F3N6O6 and a molecular weight of 596.61 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]pyrrolidine-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]pyrrolidine-1-carboxylate
PubChem CID171557075
Molecular FormulaC27H35F3N6O6
Molecular Weight596.61 g/mol
Exact Mass596.26
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]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(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/C27H35F3N6O6/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/h8-11,15,17-18,22-23H,6-7,12-14H2,1-5H3,(H,34,35)/t15?,17-,18+,22+,23-/m0/s1
InChIKeyFQGIMESIMSUVJC-HJUWMPCFSA-N
XLogP3.79
TPSA130.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 53.79
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]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyrazin-2-amine
CID 171556630
(2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556631
N-[(3aR,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]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556835
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
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558029
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

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]pyrrolidine-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]pyrrolidine-1-carboxylate (CID 171557075) 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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(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]pyrrolidine-1-carboxylate?
The InChIKey is FQGIMESIMSUVJC-HJUWMPCFSA-N. The full InChI is InChI=1S/C27H35F3N6O6/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/h8-11,15,17-18,22-23H,6-7,12-14H2,1-5H3,(H,34,35)/t15?,17-,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]pyrrolidine-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]pyrrolidine-1-carboxylate has a molecular weight of 596.61 g/mol, XLogP of 3.79, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171557075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).