methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate

C51H70F3N5O12SSi2 — CID 153486113

IUPACmethyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate
SMILESCOC(=O)C(CCOCCOCCOCCOc1ccc(-c2cnc3c(c2)c(C(=O)c2c(F)ccc(N(COCC[Si](C)(C)C)S(=O)(=O)N4CC[C@@H](F)C4)c2F)cn3COCC[Si](C)(C)C)cc1)c1cc(C)no1
InChIInChI=1S/C51H70F3N5O12SSi2/c1-36-29-46(71-56-36)41(51(61)64-2)16-18-65-19-20-66-21-22-67-23-24-70-40-11-9-37(10-12-40)38-30-42-43(33-57(50(42)55-31-38)34-68-25-27-73(3,4)5)49(60)47-44(53)13-14-45(48(47)54)59(35-69-26-28-74(6,7)8)72(62,63)58-17-15-39(52)32-58/h9-14,29-31,33,39,41H,15-28,32,34-35H2,1-8H3/t39-,41?/m1/s1
InChIKeyFYTBQCXFTBPSHW-ONNHGCMESA-N
MW1090.38 g/mol
LogP9.00
Rot. Bonds31

About methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate

methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate (PubChem CID 153486113) has the molecular formula C51H70F3N5O12SSi2 and a molecular weight of 1090.38 g/mol. Its IUPAC name is methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate
PubChem CID153486113
Molecular FormulaC51H70F3N5O12SSi2
Molecular Weight1090.38 g/mol
Exact Mass1089.42
IUPAC Namemethyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate
SMILESCOC(=O)C(CCOCCOCCOCCOc1ccc(-c2cnc3c(c2)c(C(=O)c2c(F)ccc(N(COCC[Si](C)(C)C)S(=O)(=O)N4CC[C@@H](F)C4)c2F)cn3COCC[Si](C)(C)C)cc1)c1cc(C)no1
InChIInChI=1S/C51H70F3N5O12SSi2/c1-36-29-46(71-56-36)41(51(61)64-2)16-18-65-19-20-66-21-22-67-23-24-70-40-11-9-37(10-12-40)38-30-42-43(33-57(50(42)55-31-38)34-68-25-27-73(3,4)5)49(60)47-44(53)13-14-45(48(47)54)59(35-69-26-28-74(6,7)8)72(62,63)58-17-15-39(52)32-58/h9-14,29-31,33,39,41H,15-28,32,34-35H2,1-8H3/t39-,41?/m1/s1
InChIKeyFYTBQCXFTBPSHW-ONNHGCMESA-N
XLogP9.00
TPSA183.22 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.38
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate?
The IUPAC name of methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate (CID 153486113) is methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate.
What is the SMILES notation for methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate?
The canonical SMILES for methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate is COC(=O)C(CCOCCOCCOCCOc1ccc(-c2cnc3c(c2)c(C(=O)c2c(F)ccc(N(COCC[Si](C)(C)C)S(=O)(=O)N4CC[C@@H](F)C4)c2F)cn3COCC[Si](C)(C)C)cc1)c1cc(C)no1.
What is the InChIKey of methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate?
The InChIKey is FYTBQCXFTBPSHW-ONNHGCMESA-N. The full InChI is InChI=1S/C51H70F3N5O12SSi2/c1-36-29-46(71-56-36)41(51(61)64-2)16-18-65-19-20-66-21-22-67-23-24-70-40-11-9-37(10-12-40)38-30-42-43(33-57(50(42)55-31-38)34-68-25-27-73(3,4)5)49(60)47-44(53)13-14-45(48(47)54)59(35-69-26-28-74(6,7)8)72(62,63)58-17-15-39(52)32-58/h9-14,29-31,33,39,41H,15-28,32,34-35H2,1-8H3/t39-,41?/m1/s1.
What are the key properties of methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate?
methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate has a molecular weight of 1090.38 g/mol, XLogP of 9.00, 31 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-(2-trimethylsilylethoxymethyl)amino]benzoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoate is sourced from PubChem (CID 153486113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).