1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea

C30H33FN6O2Si — CID 66995496

About 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea

1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea (PubChem CID 66995496) has the molecular formula C30H33FN6O2Si and a molecular weight of 556.72 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea
• PubChem CID: 66995496
• Molecular Formula: C30H33FN6O2Si
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.24
• IUPAC Name: 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea
• SMILES: Cn1cc(-c2nn(COCC[Si](C)(C)C)c3cc(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)ccc23)cn1
• InChI: InChI=1S/C30H33FN6O2Si/c1-36-19-23(18-32-36)29-27-13-10-22(16-28(27)37(35-29)20-39-14-15-40(2,3)4)21-8-11-25(12-9-21)33-30(38)34-26-7-5-6-24(31)17-26/h5-13,16-19H,14-15,20H2,1-4H3,(H2,33,34,38)
• InChIKey: QGCFUZDSOKRZAF-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	7.20
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-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?

The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea (CID 66995496) is 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea.

What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?

The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea is Cn1cc(-c2nn(COCC[Si](C)(C)C)c3cc(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)ccc23)cn1.

What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?

The InChIKey is QGCFUZDSOKRZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2Si/c1-36-19-23(18-32-36)29-27-13-10-22(16-28(27)37(35-29)20-39-14-15-40(2,3)4)21-8-11-25(12-9-21)33-30(38)34-26-7-5-6-24(31)17-26/h5-13,16-19H,14-15,20H2,1-4H3,(H2,33,34,38).

What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?

1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea has a molecular weight of 556.72 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea is sourced from PubChem (CID 66995496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).