tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate

C31H42ClFN6O4Si — CID 155673229

About tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 155673229) has the molecular formula C31H42ClFN6O4Si and a molecular weight of 645.25 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
• PubChem CID: 155673229
• Molecular Formula: C31H42ClFN6O4Si
• Molecular Weight: 645.25 g/mol
• Exact Mass: 644.27
• IUPAC Name: tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
• SMILES: CN1Cc2c(ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C5)cnc34)c2Cl)C1=O
• InChI: InChI=1S/C31H42ClFN6O4Si/c1-31(2,3)43-30(41)35-24-10-11-38(17-23(24)33)25-14-34-27-22(16-39(28(27)36-25)18-42-12-13-44(5,6)7)19-8-9-20-21(26(19)32)15-37(4)29(20)40/h8-9,14,16,23-24H,10-13,15,17-18H2,1-7H3,(H,35,41)/t23-,24+/m1/s1
• InChIKey: MRIHAKMUZCQSEG-RPWUZVMVSA-N
• XLogP: 6.09
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.25
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate (CID 155673229) is tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate is CN1Cc2c(ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C5)cnc34)c2Cl)C1=O.

What is the InChIKey of tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate?

The InChIKey is MRIHAKMUZCQSEG-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H42ClFN6O4Si/c1-31(2,3)43-30(41)35-24-10-11-38(17-23(24)33)25-14-34-27-22(16-39(28(27)36-25)18-42-12-13-44(5,6)7)19-8-9-20-21(26(19)32)15-37(4)29(20)40/h8-9,14,16,23-24H,10-13,15,17-18H2,1-7H3,(H,35,41)/t23-,24+/m1/s1.

What are the key properties of tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate?

tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 645.25 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 155673229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).