1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea

C25H27ClF2N6O4Si — CID 162213145

About 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea (PubChem CID 162213145) has the molecular formula C25H27ClF2N6O4Si and a molecular weight of 577.06 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-(6-methoxypyridazin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea
• PubChem CID: 162213145
• Molecular Formula: C25H27ClF2N6O4Si
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.15
• IUPAC Name: 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea
• SMILES: COc1ccc(NC(=O)Nc2cc(F)c(Oc3ccnc4c3c(Cl)cn4COCC[Si](C)(C)C)c(F)c2)nn1
• InChI: InChI=1S/C25H27ClF2N6O4Si/c1-36-21-6-5-20(32-33-21)31-25(35)30-15-11-17(27)23(18(28)12-15)38-19-7-8-29-24-22(19)16(26)13-34(24)14-37-9-10-39(2,3)4/h5-8,11-13H,9-10,14H2,1-4H3,(H2,30,31,32,35)
• InChIKey: ZTCUXAOIQDOQAQ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	6.52
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-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea?

The IUPAC name of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea (CID 162213145) is 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)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-(6-methoxypyridazin-3-yl)urea?

The canonical SMILES for 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea is COc1ccc(NC(=O)Nc2cc(F)c(Oc3ccnc4c3c(Cl)cn4COCC[Si](C)(C)C)c(F)c2)nn1.

What is the InChIKey of 1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea?

The InChIKey is ZTCUXAOIQDOQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O4Si/c1-36-21-6-5-20(32-33-21)31-25(35)30-15-11-17(27)23(18(28)12-15)38-19-7-8-29-24-22(19)16(26)13-34(24)14-37-9-10-39(2,3)4/h5-8,11-13H,9-10,14H2,1-4H3,(H2,30,31,32,35).

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-(6-methoxypyridazin-3-yl)urea?

1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea has a molecular weight of 577.06 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(6-methoxypyridazin-3-yl)urea is sourced from PubChem (CID 162213145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).