1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea

C27H36ClF2N5O4Si — CID 142494704

About 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 142494704) has the molecular formula C27H36ClF2N5O4Si and a molecular weight of 596.15 g/mol. Its IUPAC name is 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
• PubChem CID: 142494704
• Molecular Formula: C27H36ClF2N5O4Si
• Molecular Weight: 596.15 g/mol
• Exact Mass: 595.22
• IUPAC Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
• SMILES: C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC(=O)NCCCN4CCOCC4)cc3F)ccnc21
• InChI: InChI=1S/C27H36ClF2N5O4Si/c1-40(2,3)14-13-38-18-35-17-20(28)24-23(5-7-31-26(24)35)39-25-21(29)15-19(16-22(25)30)33-27(36)32-6-4-8-34-9-11-37-12-10-34/h5,7,15-17H,4,6,8-14,18H2,1-3H3,(H2,32,33,36)
• InChIKey: SRLWGOPUERVAEX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.15
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea?

The IUPAC name of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea (CID 142494704) is 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea.

What is the SMILES notation for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea?

The canonical SMILES for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea is C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC(=O)NCCCN4CCOCC4)cc3F)ccnc21.

What is the InChIKey of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea?

The InChIKey is SRLWGOPUERVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClF2N5O4Si/c1-40(2,3)14-13-38-18-35-17-20(28)24-23(5-7-31-26(24)35)39-25-21(29)15-19(16-22(25)30)33-27(36)32-6-4-8-34-9-11-37-12-10-34/h5,7,15-17H,4,6,8-14,18H2,1-3H3,(H2,32,33,36).

What are the key properties of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea?

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 596.15 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 142494704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).