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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile

C34H46ClF2N3O5Si2 — CID 159913611

IUPAC2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1c(C#N)c2nc(CCc3c(F)cccc3F)c(Cl)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C34H46ClF2N3O5Si2/c1-34(2,3)47(7,8)45-29-19-43-31-28(18-42-32(29)31)44-33-22(17-38)30-27(40(33)20-41-14-15-46(4,5)6)16-23(35)26(39-30)13-12-21-24(36)10-9-11-25(21)37/h9-11,16,28-29,31-32H,12-15,18-20H2,1-8H3/t28-,29-,31-,32-/m1/s1
InChIKeyQEDUEGJYHLIOHD-DHPILJFKSA-N
MW706.38 g/mol
LogP7.87
Rot. Bonds12

About 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile

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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 159913611) has the molecular formula C34H46ClF2N3O5Si2 and a molecular weight of 706.38 g/mol. Its IUPAC name is 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID159913611
Molecular FormulaC34H46ClF2N3O5Si2
Molecular Weight706.38 g/mol
Exact Mass705.26
IUPAC Name2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1c(C#N)c2nc(CCc3c(F)cccc3F)c(Cl)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C34H46ClF2N3O5Si2/c1-34(2,3)47(7,8)45-29-19-43-31-28(18-42-32(29)31)44-33-22(17-38)30-27(40(33)20-41-14-15-46(4,5)6)16-23(35)26(39-30)13-12-21-24(36)10-9-11-25(21)37/h9-11,16,28-29,31-32H,12-15,18-20H2,1-8H3/t28-,29-,31-,32-/m1/s1
InChIKeyQEDUEGJYHLIOHD-DHPILJFKSA-N
XLogP7.87
TPSA87.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.38
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 159913611) is 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1c(C#N)c2nc(CCc3c(F)cccc3F)c(Cl)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is QEDUEGJYHLIOHD-DHPILJFKSA-N. The full InChI is InChI=1S/C34H46ClF2N3O5Si2/c1-34(2,3)47(7,8)45-29-19-43-31-28(18-42-32(29)31)44-33-22(17-38)30-27(40(33)20-41-14-15-46(4,5)6)16-23(35)26(39-30)13-12-21-24(36)10-9-11-25(21)37/h9-11,16,28-29,31-32H,12-15,18-20H2,1-8H3/t28-,29-,31-,32-/m1/s1.
What are the key properties of 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile?
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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 706.38 g/mol, XLogP of 7.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 159913611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).