4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid

C32H44ClF2N3O8Si2 — CID 140840774

IUPAC4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2cc(Cl)c(OCc3c(F)cc(C(=O)O)cc3F)nc2n1COCC[Si](C)(C)C
InChIInChI=1S/C32H44ClF2N3O8Si2/c1-32(2,3)48(7,8)46-25-16-43-26-24(15-42-27(25)26)45-31-36-23-13-20(33)29(37-28(23)38(31)17-41-9-10-47(4,5)6)44-14-19-21(34)11-18(30(39)40)12-22(19)35/h11-13,24-27H,9-10,14-17H2,1-8H3,(H,39,40)/t24-,25-,26-,27-/m1/s1
InChIKeyJPYUKRGPJAKBDS-FPCALVHFSA-N
MW728.34 g/mol
LogP6.89
Rot. Bonds13

About 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid

4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid (PubChem CID 140840774) has the molecular formula C32H44ClF2N3O8Si2 and a molecular weight of 728.34 g/mol. Its IUPAC name is 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid
PubChem CID140840774
Molecular FormulaC32H44ClF2N3O8Si2
Molecular Weight728.34 g/mol
Exact Mass727.23
IUPAC Name4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2cc(Cl)c(OCc3c(F)cc(C(=O)O)cc3F)nc2n1COCC[Si](C)(C)C
InChIInChI=1S/C32H44ClF2N3O8Si2/c1-32(2,3)48(7,8)46-25-16-43-26-24(15-42-27(25)26)45-31-36-23-13-20(33)29(37-28(23)38(31)17-41-9-10-47(4,5)6)44-14-19-21(34)11-18(30(39)40)12-22(19)35/h11-13,24-27H,9-10,14-17H2,1-8H3,(H,39,40)/t24-,25-,26-,27-/m1/s1
InChIKeyJPYUKRGPJAKBDS-FPCALVHFSA-N
XLogP6.89
TPSA123.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.34
LogP ≤ 56.89
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 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid (CID 140840774) is 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid is CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2cc(Cl)c(OCc3c(F)cc(C(=O)O)cc3F)nc2n1COCC[Si](C)(C)C.
What is the InChIKey of 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid?
The InChIKey is JPYUKRGPJAKBDS-FPCALVHFSA-N. The full InChI is InChI=1S/C32H44ClF2N3O8Si2/c1-32(2,3)48(7,8)46-25-16-43-26-24(15-42-27(25)26)45-31-36-23-13-20(33)29(37-28(23)38(31)17-41-9-10-47(4,5)6)44-14-19-21(34)11-18(30(39)40)12-22(19)35/h11-13,24-27H,9-10,14-17H2,1-8H3,(H,39,40)/t24-,25-,26-,27-/m1/s1.
What are the key properties of 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid?
4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid has a molecular weight of 728.34 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 140840774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).