1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea

C25H35F2N5O3Si — CID 161353980

About 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea

1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea (PubChem CID 161353980) has the molecular formula C25H35F2N5O3Si and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea
• PubChem CID: 161353980
• Molecular Formula: C25H35F2N5O3Si
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.25
• IUPAC Name: 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea
• SMILES: CN(C)CCCNC(=O)Nc1cc(F)c(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C25H35F2N5O3Si/c1-31(2)11-6-9-29-25(33)30-18-15-20(26)23(21(27)16-18)35-22-7-10-28-24-19(22)8-12-32(24)17-34-13-14-36(3,4)5/h7-8,10,12,15-16H,6,9,11,13-14,17H2,1-5H3,(H2,29,30,33)
• InChIKey: VOHDZEAULOCNDX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.49
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea?

The IUPAC name of 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea (CID 161353980) is 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea.

What is the SMILES notation for 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea?

The canonical SMILES for 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea is CN(C)CCCNC(=O)Nc1cc(F)c(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)c(F)c1.

What is the InChIKey of 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea?

The InChIKey is VOHDZEAULOCNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O3Si/c1-31(2)11-6-9-29-25(33)30-18-15-20(26)23(21(27)16-18)35-22-7-10-28-24-19(22)8-12-32(24)17-34-13-14-36(3,4)5/h7-8,10,12,15-16H,6,9,11,13-14,17H2,1-5H3,(H2,29,30,33).

What are the key properties of 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea?

1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea has a molecular weight of 519.67 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea is sourced from PubChem (CID 161353980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).