tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate

C31H40F5N5O4SSi — CID 151396391

About tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate (PubChem CID 151396391) has the molecular formula C31H40F5N5O4SSi and a molecular weight of 701.84 g/mol. Its IUPAC name is tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate
• PubChem CID: 151396391
• Molecular Formula: C31H40F5N5O4SSi
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.25
• IUPAC Name: tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1(CNC(=S)Nc2cc(F)c(Oc3ccnc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c(F)c2)CC1
• InChI: InChI=1S/C31H40F5N5O4SSi/c1-29(2,3)45-28(42)39-17-30(8-9-30)16-38-27(46)40-19-13-21(32)25(22(33)14-19)44-23-7-10-37-26-24(23)20(31(34,35)36)15-41(26)18-43-11-12-47(4,5)6/h7,10,13-15H,8-9,11-12,16-18H2,1-6H3,(H,39,42)(H2,38,40,46)
• InChIKey: OVNYIBHUOKHQNP-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 98.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate (CID 151396391) is tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(CNC(=S)Nc2cc(F)c(Oc3ccnc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c(F)c2)CC1.

What is the InChIKey of tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate?

The InChIKey is OVNYIBHUOKHQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F5N5O4SSi/c1-29(2,3)45-28(42)39-17-30(8-9-30)16-38-27(46)40-19-13-21(32)25(22(33)14-19)44-23-7-10-37-26-24(23)20(31(34,35)36)15-41(26)18-43-11-12-47(4,5)6/h7,10,13-15H,8-9,11-12,16-18H2,1-6H3,(H,39,42)(H2,38,40,46).

What are the key properties of tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate?

tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate has a molecular weight of 701.84 g/mol, XLogP of 8.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[[[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioylamino]methyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 151396391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).