(3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C29H37F2N3O6Si — CID 123717084

IUPAC(3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESC[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc2nc(-c3c(F)cc(N4CCOCC4)cc3F)ccc21
InChIInChI=1S/C29H37F2N3O6Si/c1-41(2,3)11-10-37-17-34-23-5-4-21(27-19(30)12-18(13-20(27)31)33-6-8-36-9-7-33)32-22(23)14-26(34)40-25-16-39-28-24(35)15-38-29(25)28/h4-5,12-14,24-25,28-29,35H,6-11,15-17H2,1-3H3/t24-,25-,28-,29-/m1/s1
InChIKeyQYDRWSFNSMXJFK-WPUBFDFZSA-N
MW589.71 g/mol
LogP4.04
Rot. Bonds9

About (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 123717084) has the molecular formula C29H37F2N3O6Si and a molecular weight of 589.71 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID123717084
Molecular FormulaC29H37F2N3O6Si
Molecular Weight589.71 g/mol
Exact Mass589.24
IUPAC Name(3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESC[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc2nc(-c3c(F)cc(N4CCOCC4)cc3F)ccc21
InChIInChI=1S/C29H37F2N3O6Si/c1-41(2,3)11-10-37-17-34-23-5-4-21(27-19(30)12-18(13-20(27)31)33-6-8-36-9-7-33)32-22(23)14-26(34)40-25-16-39-28-24(35)15-38-29(25)28/h4-5,12-14,24-25,28-29,35H,6-11,15-17H2,1-3H3/t24-,25-,28-,29-/m1/s1
InChIKeyQYDRWSFNSMXJFK-WPUBFDFZSA-N
XLogP4.04
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.04
H-Bond Donors ≤ 51
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 (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 123717084) is (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc2nc(-c3c(F)cc(N4CCOCC4)cc3F)ccc21.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is QYDRWSFNSMXJFK-WPUBFDFZSA-N. The full InChI is InChI=1S/C29H37F2N3O6Si/c1-41(2,3)11-10-37-17-34-23-5-4-21(27-19(30)12-18(13-20(27)31)33-6-8-36-9-7-33)32-22(23)14-26(34)40-25-16-39-28-24(35)15-38-29(25)28/h4-5,12-14,24-25,28-29,35H,6-11,15-17H2,1-3H3/t24-,25-,28-,29-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 589.71 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 123717084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).