2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile

C30H37FN4O6Si — CID 140810918

IUPAC2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C#N)c2nc(-c3ccc(N4CCOCC4)cc3)c(F)cc21
InChIInChI=1S/C30H37FN4O6Si/c1-42(2,3)13-12-38-18-35-23-14-22(31)26(19-4-6-20(7-5-19)34-8-10-37-11-9-34)33-27(23)21(15-32)30(35)41-25-17-40-28-24(36)16-39-29(25)28/h4-7,14,24-25,28-29,36H,8-13,16-18H2,1-3H3/t24-,25-,28-,29-/m1/s1
InChIKeyIZWNAWIYUOLJSX-WPUBFDFZSA-N
MW596.73 g/mol
LogP3.77
Rot. Bonds9

About 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 140810918) has the molecular formula C30H37FN4O6Si and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID140810918
Molecular FormulaC30H37FN4O6Si
Molecular Weight596.73 g/mol
Exact Mass596.25
IUPAC Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C#N)c2nc(-c3ccc(N4CCOCC4)cc3)c(F)cc21
InChIInChI=1S/C30H37FN4O6Si/c1-42(2,3)13-12-38-18-35-23-14-22(31)26(19-4-6-20(7-5-19)34-8-10-37-11-9-34)33-27(23)21(15-32)30(35)41-25-17-40-28-24(36)16-39-29(25)28/h4-7,14,24-25,28-29,36H,8-13,16-18H2,1-3H3/t24-,25-,28-,29-/m1/s1
InChIKeyIZWNAWIYUOLJSX-WPUBFDFZSA-N
XLogP3.77
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 134544210
(3R,3aR,6R,6aR)-6-[6-chloro-5-(4-pyrrolidin-1-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 90419445
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)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol
CID 123987944
(3R,3aR,6R,6aR)-6-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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 140810886
(3R,3aR,6R,6aR)-6-[5-[4-(5-bromo-2-pyridinyl)phenyl]-6-fluoro-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 140810815
(3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-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 140810853
(3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1-(propoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 138493940
(3R,6R,6aR)-6-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618756
1-[4-[2-[[(6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol
CID 145024049
2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate
CID 161438048
(3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 138718781
(3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144691112

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 140810918) is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile is C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C#N)c2nc(-c3ccc(N4CCOCC4)cc3)c(F)cc21.
What is the InChIKey of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is IZWNAWIYUOLJSX-WPUBFDFZSA-N. The full InChI is InChI=1S/C30H37FN4O6Si/c1-42(2,3)13-12-38-18-35-23-14-22(31)26(19-4-6-20(7-5-19)34-8-10-37-11-9-34)33-27(23)21(15-32)30(35)41-25-17-40-28-24(36)16-39-29(25)28/h4-7,14,24-25,28-29,36H,8-13,16-18H2,1-3H3/t24-,25-,28-,29-/m1/s1.
What are the key properties of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile?
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 596.73 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 140810918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).