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

C31H37FN4O2Si2 — CID 66995078

IUPAC1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea
SMILESC[Si](C)(C)C#Cc1nn(COCC[Si](C)(C)C)c2cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccc12
InChIInChI=1S/C31H37FN4O2Si2/c1-39(2,3)18-16-29-28-15-12-24(20-30(28)36(35-29)22-38-17-19-40(4,5)6)23-10-13-26(14-11-23)33-31(37)34-27-9-7-8-25(32)21-27/h7-15,20-21H,17,19,22H2,1-6H3,(H2,33,34,37)
InChIKeyFRHCBLVFQUGYSA-UHFFFAOYSA-N
MW572.83 g/mol
LogP8.03
Rot. Bonds8

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

1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea (PubChem CID 66995078) has the molecular formula C31H37FN4O2Si2 and a molecular weight of 572.83 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea
PubChem CID66995078
Molecular FormulaC31H37FN4O2Si2
Molecular Weight572.83 g/mol
Exact Mass572.24
IUPAC Name1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea
SMILESC[Si](C)(C)C#Cc1nn(COCC[Si](C)(C)C)c2cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccc12
InChIInChI=1S/C31H37FN4O2Si2/c1-39(2,3)18-16-29-28-15-12-24(20-30(28)36(35-29)22-38-17-19-40(4,5)6)23-10-13-26(14-11-23)33-31(37)34-27-9-7-8-25(32)21-27/h7-15,20-21H,17,19,22H2,1-6H3,(H2,33,34,37)
InChIKeyFRHCBLVFQUGYSA-UHFFFAOYSA-N
XLogP8.03
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea (CID 66995078) is 1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea is C[Si](C)(C)C#Cc1nn(COCC[Si](C)(C)C)c2cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccc12.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea?
The InChIKey is FRHCBLVFQUGYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O2Si2/c1-39(2,3)18-16-29-28-15-12-24(20-30(28)36(35-29)22-38-17-19-40(4,5)6)23-10-13-26(14-11-23)33-31(37)34-27-9-7-8-25(32)21-27/h7-15,20-21H,17,19,22H2,1-6H3,(H2,33,34,37).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea has a molecular weight of 572.83 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)-3-(2-trimethylsilylethynyl)indazol-6-yl]phenyl]urea is sourced from PubChem (CID 66995078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).