tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate

C36H43F2N5O5Si — CID 169003776

About tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate

tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate (PubChem CID 169003776) has the molecular formula C36H43F2N5O5Si and a molecular weight of 691.85 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate
• PubChem CID: 169003776
• Molecular Formula: C36H43F2N5O5Si
• Molecular Weight: 691.85 g/mol
• Exact Mass: 691.30
• IUPAC Name: tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(CC#CC3CC3)C4=O)n(COCC[Si](C)(C)C)c2cc1F
• InChI: InChI=1S/C36H43F2N5O5Si/c1-35(2,3)48-34(46)40-31-28(38)20-30-29(39-31)19-25(42(30)22-47-16-17-49(4,5)6)21-43-32(44)26-18-24(37)11-12-27(26)36(43)13-15-41(33(36)45)14-7-8-23-9-10-23/h11-12,18-20,23H,9-10,13-17,21-22H2,1-6H3,(H,39,40,46)/t36-/m0/s1
• InChIKey: RYGFASGNGHYGTA-BHVANESWSA-N
• XLogP: 6.47
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.85
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate (CID 169003776) is tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(CC#CC3CC3)C4=O)n(COCC[Si](C)(C)C)c2cc1F.

What is the InChIKey of tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate?

The InChIKey is RYGFASGNGHYGTA-BHVANESWSA-N. The full InChI is InChI=1S/C36H43F2N5O5Si/c1-35(2,3)48-34(46)40-31-28(38)20-30-29(39-31)19-25(42(30)22-47-16-17-49(4,5)6)21-43-32(44)26-18-24(37)11-12-27(26)36(43)13-15-41(33(36)45)14-7-8-23-9-10-23/h11-12,18-20,23H,9-10,13-17,21-22H2,1-6H3,(H,39,40,46)/t36-/m0/s1.

What are the key properties of tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate?

tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate has a molecular weight of 691.85 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 169003776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).