[2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid

C34H35F4N5O5Si — CID 174143971

About [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid

[2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid (PubChem CID 174143971) has the molecular formula C34H35F4N5O5Si and a molecular weight of 697.76 g/mol. Its IUPAC name is [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid
• PubChem CID: 174143971
• Molecular Formula: C34H35F4N5O5Si
• Molecular Weight: 697.76 g/mol
• Exact Mass: 697.23
• IUPAC Name: [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid
• SMILES: Cc1cc(NC(=O)O)nc2c1cc(CN1C(=O)c3cc(F)ccc3[C@]13CCN(Cc1cc(F)c(F)cc1F)C3=O)n2COCC[Si](C)(C)C
• InChI: InChI=1S/C34H35F4N5O5Si/c1-19-11-29(40-33(46)47)39-30-23(19)14-22(42(30)18-48-9-10-49(2,3)4)17-43-31(44)24-13-21(35)5-6-25(24)34(43)7-8-41(32(34)45)16-20-12-27(37)28(38)15-26(20)36/h5-6,11-15H,7-10,16-18H2,1-4H3,(H,39,40)(H,46,47)/t34-/m0/s1
• InChIKey: RTSJOUMRFFDEMP-UMSFTDKQSA-N
• XLogP: 6.59
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.76
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid?

The IUPAC name of [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid (CID 174143971) is [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid.

What is the SMILES notation for [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid?

The canonical SMILES for [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid is Cc1cc(NC(=O)O)nc2c1cc(CN1C(=O)c3cc(F)ccc3[C@]13CCN(Cc1cc(F)c(F)cc1F)C3=O)n2COCC[Si](C)(C)C.

What is the InChIKey of [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid?

The InChIKey is RTSJOUMRFFDEMP-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H35F4N5O5Si/c1-19-11-29(40-33(46)47)39-30-23(19)14-22(42(30)18-48-9-10-49(2,3)4)17-43-31(44)24-13-21(35)5-6-25(24)34(43)7-8-41(32(34)45)16-20-12-27(37)28(38)15-26(20)36/h5-6,11-15H,7-10,16-18H2,1-4H3,(H,39,40)(H,46,47)/t34-/m0/s1.

What are the key properties of [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid?

[2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid has a molecular weight of 697.76 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid is sourced from PubChem (CID 174143971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).