tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate

C37H54FN5O7Si — CID 147971369

About tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 147971369) has the molecular formula C37H54FN5O7Si and a molecular weight of 727.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 147971369
• Molecular Formula: C37H54FN5O7Si
• Molecular Weight: 727.95 g/mol
• Exact Mass: 727.38
• IUPAC Name: tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cn(COCC[Si](C)(C)C)c2nccc(Oc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC4(C(=O)NCCO)CCCCC4)cc3F)c12
• InChI: InChI=1S/C37H54FN5O7Si/c1-25-23-43(24-48-19-20-51(5,6)7)32-31(25)30(13-16-39-32)49-29-12-11-26(21-27(29)38)22-28(41-35(47)50-36(2,3)4)33(45)42-37(14-9-8-10-15-37)34(46)40-17-18-44/h11-13,16,21,23,28,44H,8-10,14-15,17-20,22,24H2,1-7H3,(H,40,46)(H,41,47)(H,42,45)/t28-/m0/s1
• InChIKey: IRKDPJSAHVCAES-NDEPHWFRSA-N
• XLogP: 5.95
• TPSA: 153.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.95
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate (CID 147971369) is tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate is Cc1cn(COCC[Si](C)(C)C)c2nccc(Oc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC4(C(=O)NCCO)CCCCC4)cc3F)c12.

What is the InChIKey of tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is IRKDPJSAHVCAES-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H54FN5O7Si/c1-25-23-43(24-48-19-20-51(5,6)7)32-31(25)30(13-16-39-32)49-29-12-11-26(21-27(29)38)22-28(41-35(47)50-36(2,3)4)33(45)42-37(14-9-8-10-15-37)34(46)40-17-18-44/h11-13,16,21,23,28,44H,8-10,14-15,17-20,22,24H2,1-7H3,(H,40,46)(H,41,47)(H,42,45)/t28-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 727.95 g/mol, XLogP of 5.95, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[3-fluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-[[1-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 147971369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).