(3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C31H34ClF2N3O6Si — CID 90042306

IUPAC(3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCOc1c(F)cc(F)cc1-c1ccc(-c2nc3nc(OC4COC5C4OC[C@@H]5O)n(COCC[Si](C)(C)C)c3cc2Cl)cc1
InChIInChI=1S/C31H34ClF2N3O6Si/c1-39-27-20(11-19(33)12-22(27)34)17-5-7-18(8-6-17)26-21(32)13-23-30(35-26)36-31(37(23)16-40-9-10-44(2,3)4)43-25-15-42-28-24(38)14-41-29(25)28/h5-8,11-13,24-25,28-29,38H,9-10,14-16H2,1-4H3/t24-,25?,28?,29?/m0/s1
InChIKeyWYNRKERPPDLSDZ-KJWZKSEYSA-N
MW646.16 g/mol
LogP5.92
Rot. Bonds10

About (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 90042306) has the molecular formula C31H34ClF2N3O6Si and a molecular weight of 646.16 g/mol. Its IUPAC name is (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID90042306
Molecular FormulaC31H34ClF2N3O6Si
Molecular Weight646.16 g/mol
Exact Mass645.19
IUPAC Name(3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCOc1c(F)cc(F)cc1-c1ccc(-c2nc3nc(OC4COC5C4OC[C@@H]5O)n(COCC[Si](C)(C)C)c3cc2Cl)cc1
InChIInChI=1S/C31H34ClF2N3O6Si/c1-39-27-20(11-19(33)12-22(27)34)17-5-7-18(8-6-17)26-21(32)13-23-30(35-26)36-31(37(23)16-40-9-10-44(2,3)4)43-25-15-42-28-24(38)14-41-29(25)28/h5-8,11-13,24-25,28-29,38H,9-10,14-16H2,1-4H3/t24-,25?,28?,29?/m0/s1
InChIKeyWYNRKERPPDLSDZ-KJWZKSEYSA-N
XLogP5.92
TPSA97.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.16
LogP ≤ 55.92
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 (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-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 (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 90042306) is (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is COc1c(F)cc(F)cc1-c1ccc(-c2nc3nc(OC4COC5C4OC[C@@H]5O)n(COCC[Si](C)(C)C)c3cc2Cl)cc1.
What is the InChIKey of (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is WYNRKERPPDLSDZ-KJWZKSEYSA-N. The full InChI is InChI=1S/C31H34ClF2N3O6Si/c1-39-27-20(11-19(33)12-22(27)34)17-5-7-18(8-6-17)26-21(32)13-23-30(35-26)36-31(37(23)16-40-9-10-44(2,3)4)43-25-15-42-28-24(38)14-41-29(25)28/h5-8,11-13,24-25,28-29,38H,9-10,14-16H2,1-4H3/t24-,25?,28?,29?/m0/s1.
What are the key properties of (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 646.16 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 90042306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).