tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate

C30H42ClF2N5O4SSi — CID 142518312

IUPACtert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate
SMILESCC(C)(CCNC(=S)Nc1cc(F)c(Oc2ccnc3c2c(Cl)cn3COCC[Si](C)(C)C)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H42ClF2N5O4SSi/c1-29(2,3)42-28(39)37-30(4,5)10-12-35-27(43)36-19-15-21(32)25(22(33)16-19)41-23-9-11-34-26-24(23)20(31)17-38(26)18-40-13-14-44(6,7)8/h9,11,15-17H,10,12-14,18H2,1-8H3,(H,37,39)(H2,35,36,43)
InChIKeyXUICUMMVZLCYCJ-UHFFFAOYSA-N
MW670.30 g/mol
LogP8.05
Rot. Bonds12

About tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate

tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate (PubChem CID 142518312) has the molecular formula C30H42ClF2N5O4SSi and a molecular weight of 670.30 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate
PubChem CID142518312
Molecular FormulaC30H42ClF2N5O4SSi
Molecular Weight670.30 g/mol
Exact Mass669.24
IUPAC Nametert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate
SMILESCC(C)(CCNC(=S)Nc1cc(F)c(Oc2ccnc3c2c(Cl)cn3COCC[Si](C)(C)C)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H42ClF2N5O4SSi/c1-29(2,3)42-28(39)37-30(4,5)10-12-35-27(43)36-19-15-21(32)25(22(33)16-19)41-23-9-11-34-26-24(23)20(31)17-38(26)18-40-13-14-44(6,7)8/h9,11,15-17H,10,12-14,18H2,1-8H3,(H,37,39)(H2,35,36,43)
InChIKeyXUICUMMVZLCYCJ-UHFFFAOYSA-N
XLogP8.05
TPSA98.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.30
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate (CID 142518312) is tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate is CC(C)(CCNC(=S)Nc1cc(F)c(Oc2ccnc3c2c(Cl)cn3COCC[Si](C)(C)C)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate?
The InChIKey is XUICUMMVZLCYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClF2N5O4SSi/c1-29(2,3)42-28(39)37-30(4,5)10-12-35-27(43)36-19-15-21(32)25(22(33)16-19)41-23-9-11-34-26-24(23)20(31)17-38(26)18-40-13-14-44(6,7)8/h9,11,15-17H,10,12-14,18H2,1-8H3,(H,37,39)(H2,35,36,43).
What are the key properties of tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate?
tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate has a molecular weight of 670.30 g/mol, XLogP of 8.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 142518312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).