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

C28H30FN7O2Si — CID 66995443

IUPAC1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea
SMILESC[Si](C)(C)CCOCn1nc(-c2cn[nH]n2)c2ccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)cc21
InChIInChI=1S/C28H30FN7O2Si/c1-39(2,3)14-13-38-18-36-26-15-20(9-12-24(26)27(34-36)25-17-30-35-33-25)19-7-10-22(11-8-19)31-28(37)32-23-6-4-5-21(29)16-23/h4-12,15-17H,13-14,18H2,1-3H3,(H,30,33,35)(H2,31,32,37)
InChIKeyMMSLYLYVSZIZMR-UHFFFAOYSA-N
MW543.68 g/mol
LogP6.58
Rot. Bonds9

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

1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea (PubChem CID 66995443) has the molecular formula C28H30FN7O2Si and a molecular weight of 543.68 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea
PubChem CID66995443
Molecular FormulaC28H30FN7O2Si
Molecular Weight543.68 g/mol
Exact Mass543.22
IUPAC Name1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea
SMILESC[Si](C)(C)CCOCn1nc(-c2cn[nH]n2)c2ccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)cc21
InChIInChI=1S/C28H30FN7O2Si/c1-39(2,3)14-13-38-18-36-26-15-20(9-12-24(26)27(34-36)25-17-30-35-33-25)19-7-10-22(11-8-19)31-28(37)32-23-6-4-5-21(29)16-23/h4-12,15-17H,13-14,18H2,1-3H3,(H,30,33,35)(H2,31,32,37)
InChIKeyMMSLYLYVSZIZMR-UHFFFAOYSA-N
XLogP6.58
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea (CID 66995443) is 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea is C[Si](C)(C)CCOCn1nc(-c2cn[nH]n2)c2ccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)cc21.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?
The InChIKey is MMSLYLYVSZIZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2Si/c1-39(2,3)14-13-38-18-36-26-15-20(9-12-24(26)27(34-36)25-17-30-35-33-25)19-7-10-22(11-8-19)31-28(37)32-23-6-4-5-21(29)16-23/h4-12,15-17H,13-14,18H2,1-3H3,(H,30,33,35)(H2,31,32,37).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea has a molecular weight of 543.68 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[3-(2H-triazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenyl]urea is sourced from PubChem (CID 66995443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).