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

C31H34ClFN2O5Si — CID 131745131

IUPAC(3R,3aR,6R,6aR)-6-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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)c(F)c2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21
InChIInChI=1S/C31H34ClFN2O5Si/c1-41(2,3)14-13-37-18-35-23-15-22(32)27(21-11-9-20(10-12-21)19-7-5-4-6-8-19)34-28(23)26(33)31(35)40-25-17-39-29-24(36)16-38-30(25)29/h4-12,15,24-25,29-30,36H,13-14,16-18H2,1-3H3/t24-,25-,29-,30-/m1/s1
InChIKeyZGBAOGKINWWSNN-XSLCZBKOSA-N
MW597.16 g/mol
LogP6.38
Rot. Bonds9

About (3R,3aR,6R,6aR)-6-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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 131745131) has the molecular formula C31H34ClFN2O5Si and a molecular weight of 597.16 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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 CID131745131
Molecular FormulaC31H34ClFN2O5Si
Molecular Weight597.16 g/mol
Exact Mass596.19
IUPAC Name(3R,3aR,6R,6aR)-6-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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)c(F)c2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21
InChIInChI=1S/C31H34ClFN2O5Si/c1-41(2,3)14-13-37-18-35-23-15-22(32)27(21-11-9-20(10-12-21)19-7-5-4-6-8-19)34-28(23)26(33)31(35)40-25-17-39-29-24(36)16-38-30(25)29/h4-12,15,24-25,29-30,36H,13-14,16-18H2,1-3H3/t24-,25-,29-,30-/m1/s1
InChIKeyZGBAOGKINWWSNN-XSLCZBKOSA-N
XLogP6.38
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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 131745131) is (3R,3aR,6R,6aR)-6-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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)c(F)c2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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 ZGBAOGKINWWSNN-XSLCZBKOSA-N. The full InChI is InChI=1S/C31H34ClFN2O5Si/c1-41(2,3)14-13-37-18-35-23-15-22(32)27(21-11-9-20(10-12-21)19-7-5-4-6-8-19)34-28(23)26(33)31(35)40-25-17-39-29-24(36)16-38-30(25)29/h4-12,15,24-25,29-30,36H,13-14,16-18H2,1-3H3/t24-,25-,29-,30-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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 597.16 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[6-chloro-3-fluoro-5-(4-phenylphenyl)-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 131745131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).