5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane

C39H47BrF2N4O2Si — CID 157326177

IUPAC5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane
SMILESC[Si](C)(C)C#CC1CCC1.Fc1nn(C2CCCCO2)c2ccc(Br)cc12.Fc1nn(C2CCCCO2)c2ccc(C#CC3CCC3)cc12
InChIInChI=1S/C18H19FN2O.C12H12BrFN2O.C9H16Si/c19-18-15-12-14(8-7-13-4-3-5-13)9-10-16(15)21(20-18)17-6-1-2-11-22-17;13-8-4-5-10-9(7-8)12(14)15-16(10)11-3-1-2-6-17-11;1-10(2,3)8-7-9-5-4-6-9/h9-10,12-13,17H,1-6,11H2;4-5,7,11H,1-3,6H2;9H,4-6H2,1-3H3
InChIKeyBETAPFLVESGEBP-UHFFFAOYSA-N
MW749.82 g/mol
LogP10.33
Rot. Bonds2

About 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane

5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane (PubChem CID 157326177) has the molecular formula C39H47BrF2N4O2Si and a molecular weight of 749.82 g/mol. Its IUPAC name is 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane.

Molecular Properties

Compound Name5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane
PubChem CID157326177
Molecular FormulaC39H47BrF2N4O2Si
Molecular Weight749.82 g/mol
Exact Mass748.26
IUPAC Name5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane
SMILESC[Si](C)(C)C#CC1CCC1.Fc1nn(C2CCCCO2)c2ccc(Br)cc12.Fc1nn(C2CCCCO2)c2ccc(C#CC3CCC3)cc12
InChIInChI=1S/C18H19FN2O.C12H12BrFN2O.C9H16Si/c19-18-15-12-14(8-7-13-4-3-5-13)9-10-16(15)21(20-18)17-6-1-2-11-22-17;13-8-4-5-10-9(7-8)12(14)15-16(10)11-3-1-2-6-17-11;1-10(2,3)8-7-9-5-4-6-9/h9-10,12-13,17H,1-6,11H2;4-5,7,11H,1-3,6H2;9H,4-6H2,1-3H3
InChIKeyBETAPFLVESGEBP-UHFFFAOYSA-N
XLogP10.33
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.82
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 160781012
5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole
CID 129411061
5-bromo-3-(cyclopropylmethyl)-1-(oxan-2-yl)indazole
CID 166722465
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole
CID 22480208
5-bromo-3-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)indazole
CID 166551429
5-bromo-1-(oxan-2-yl)-3-[(E)-2-phenylethenyl]indazole
CID 156792609
6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 86676267
5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
CID 154620217
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
3-bromo-6-methyl-1-(oxan-2-yl)indazole
CID 175654003
2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid
CID 155316580
(6-chloropyridazin-3-yl)-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]methanone
CID 167294821

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane?
The IUPAC name of 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane (CID 157326177) is 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane.
What is the SMILES notation for 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane?
The canonical SMILES for 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane is C[Si](C)(C)C#CC1CCC1.Fc1nn(C2CCCCO2)c2ccc(Br)cc12.Fc1nn(C2CCCCO2)c2ccc(C#CC3CCC3)cc12.
What is the InChIKey of 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane?
The InChIKey is BETAPFLVESGEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O.C12H12BrFN2O.C9H16Si/c19-18-15-12-14(8-7-13-4-3-5-13)9-10-16(15)21(20-18)17-6-1-2-11-22-17;13-8-4-5-10-9(7-8)12(14)15-16(10)11-3-1-2-6-17-11;1-10(2,3)8-7-9-5-4-6-9/h9-10,12-13,17H,1-6,11H2;4-5,7,11H,1-3,6H2;9H,4-6H2,1-3H3.
What are the key properties of 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane?
5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane has a molecular weight of 749.82 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane is sourced from PubChem (CID 157326177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).