2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C36H53F2N3O6Si2 — CID 123440803

IUPAC2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O[Si](C)(C)C(C)(C)C)n(COCC[Si](C)(C)C)c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12
InChIInChI=1S/C36H53F2N3O6Si2/c1-23-32-28(11-10-27(39-32)31-25(37)18-24(19-26(31)38)40-12-14-42-15-13-40)41(22-43-16-17-48(5,6)7)35(23)46-29-20-44-34-30(21-45-33(29)34)47-49(8,9)36(2,3)4/h10-11,18-19,29-30,33-34H,12-17,20-22H2,1-9H3/t29-,30-,33-,34-/m1/s1
InChIKeyJRQGRWZSRGJDPL-ZEDJEROUSA-N
MW718.00 g/mol
LogP7.37
Rot. Bonds11

About 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123440803) has the molecular formula C36H53F2N3O6Si2 and a molecular weight of 718.00 g/mol. Its IUPAC name is 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID123440803
Molecular FormulaC36H53F2N3O6Si2
Molecular Weight718.00 g/mol
Exact Mass717.34
IUPAC Name2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O[Si](C)(C)C(C)(C)C)n(COCC[Si](C)(C)C)c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12
InChIInChI=1S/C36H53F2N3O6Si2/c1-23-32-28(11-10-27(39-32)31-25(37)18-24(19-26(31)38)40-12-14-42-15-13-40)41(22-43-16-17-48(5,6)7)35(23)46-29-20-44-34-30(21-45-33(29)34)47-49(8,9)36(2,3)4/h10-11,18-19,29-30,33-34H,12-17,20-22H2,1-9H3/t29-,30-,33-,34-/m1/s1
InChIKeyJRQGRWZSRGJDPL-ZEDJEROUSA-N
XLogP7.37
TPSA76.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.00
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 123440803) is 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O[Si](C)(C)C(C)(C)C)n(COCC[Si](C)(C)C)c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12.
What is the InChIKey of 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is JRQGRWZSRGJDPL-ZEDJEROUSA-N. The full InChI is InChI=1S/C36H53F2N3O6Si2/c1-23-32-28(11-10-27(39-32)31-25(37)18-24(19-26(31)38)40-12-14-42-15-13-40)41(22-43-16-17-48(5,6)7)35(23)46-29-20-44-34-30(21-45-33(29)34)47-49(8,9)36(2,3)4/h10-11,18-19,29-30,33-34H,12-17,20-22H2,1-9H3/t29-,30-,33-,34-/m1/s1.
What are the key properties of 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 718.00 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123440803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).