1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea

C36H42F3N5O5Si — CID 142518373

About 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea

1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (PubChem CID 142518373) has the molecular formula C36H42F3N5O5Si and a molecular weight of 709.84 g/mol. Its IUPAC name is 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• PubChem CID: 142518373
• Molecular Formula: C36H42F3N5O5Si
• Molecular Weight: 709.84 g/mol
• Exact Mass: 709.29
• IUPAC Name: 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• SMILES: CC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc(NC(=O)NCC5(C)COC5)cc4C(F)(F)F)c23)cc1C#N
• InChI: InChI=1S/C36H42F3N5O5Si/c1-23(2)48-29-9-7-24(15-25(29)17-40)27-18-44(22-46-13-14-50(4,5)6)33-32(27)31(11-12-41-33)49-30-10-8-26(16-28(30)36(37,38)39)43-34(45)42-19-35(3)20-47-21-35/h7-12,15-16,18,23H,13-14,19-22H2,1-6H3,(H2,42,43,45)
• InChIKey: XSIPTDOEKSDQDT-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 119.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.84
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
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 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?

The IUPAC name of 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (CID 142518373) is 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea.

What is the SMILES notation for 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?

The canonical SMILES for 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is CC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc(NC(=O)NCC5(C)COC5)cc4C(F)(F)F)c23)cc1C#N.

What is the InChIKey of 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?

The InChIKey is XSIPTDOEKSDQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N5O5Si/c1-23(2)48-29-9-7-24(15-25(29)17-40)27-18-44(22-46-13-14-50(4,5)6)33-32(27)31(11-12-41-33)49-30-10-8-26(16-28(30)36(37,38)39)43-34(45)42-19-35(3)20-47-21-35/h7-12,15-16,18,23H,13-14,19-22H2,1-6H3,(H2,42,43,45).

What are the key properties of 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?

1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea has a molecular weight of 709.84 g/mol, XLogP of 8.64, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is sourced from PubChem (CID 142518373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).