tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate

C54H80F3N7O7SSi2 — CID 153486011

IUPACtert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESC[C@H]1CN(CC2CCN(CC(=O)OC(C)(C)C)CC2)C[C@H](C)N1c1ccc(-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
InChIInChI=1S/C54H80F3N7O7SSi2/c1-38-30-60(32-40-18-21-59(22-19-40)35-49(65)71-54(3,4)5)31-39(2)64(38)44-14-12-41(13-15-44)42-28-45-46(34-61(53(45)58-29-42)36-69-24-26-73(6,7)8)52(66)50-47(56)16-17-48(51(50)57)63(37-70-25-27-74(9,10)11)72(67,68)62-23-20-43(55)33-62/h12-17,28-29,34,38-40,43H,18-27,30-33,35-37H2,1-11H3/t38-,39-,43+/m0/s1
InChIKeyQDBFAQPXAKDEQJ-TYQMUXPXSA-N
MW1084.51 g/mol
LogP9.88
Rot. Bonds21

About tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate

tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate (PubChem CID 153486011) has the molecular formula C54H80F3N7O7SSi2 and a molecular weight of 1084.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate
PubChem CID153486011
Molecular FormulaC54H80F3N7O7SSi2
Molecular Weight1084.51 g/mol
Exact Mass1083.53
IUPAC Nametert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESC[C@H]1CN(CC2CCN(CC(=O)OC(C)(C)C)CC2)C[C@H](C)N1c1ccc(-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
InChIInChI=1S/C54H80F3N7O7SSi2/c1-38-30-60(32-40-18-21-59(22-19-40)35-49(65)71-54(3,4)5)31-39(2)64(38)44-14-12-41(13-15-44)42-28-45-46(34-61(53(45)58-29-42)36-69-24-26-73(6,7)8)52(66)50-47(56)16-17-48(51(50)57)63(37-70-25-27-74(9,10)11)72(67,68)62-23-20-43(55)33-62/h12-17,28-29,34,38-40,43H,18-27,30-33,35-37H2,1-11H3/t38-,39-,43+/m0/s1
InChIKeyQDBFAQPXAKDEQJ-TYQMUXPXSA-N
XLogP9.88
TPSA129.99 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.51
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate with MolForge

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Related Compounds

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
[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone
CID 170548659
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86711095
tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol
CID 175842754
2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 135147095
2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71286055
(3R)-N-[3-[5-[4-[(2R,4R)-4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167399004
(3R)-N-[3-[5-[4-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162742214
(2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 146502391
[1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate
CID 146548901
5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 156579473
(3R)-N-[3-[5-[4-[4-[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162741564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate (CID 153486011) is tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate is C[C@H]1CN(CC2CCN(CC(=O)OC(C)(C)C)CC2)C[C@H](C)N1c1ccc(-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.
What is the InChIKey of tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate?
The InChIKey is QDBFAQPXAKDEQJ-TYQMUXPXSA-N. The full InChI is InChI=1S/C54H80F3N7O7SSi2/c1-38-30-60(32-40-18-21-59(22-19-40)35-49(65)71-54(3,4)5)31-39(2)64(38)44-14-12-41(13-15-44)42-28-45-46(34-61(53(45)58-29-42)36-69-24-26-73(6,7)8)52(66)50-47(56)16-17-48(51(50)57)63(37-70-25-27-74(9,10)11)72(67,68)62-23-20-43(55)33-62/h12-17,28-29,34,38-40,43H,18-27,30-33,35-37H2,1-11H3/t38-,39-,43+/m0/s1.
What are the key properties of tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 1084.51 g/mol, XLogP of 9.88, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(3S,5S)-4-[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]phenyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 153486011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).