5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole

C44H58B2F2N4O6 — CID 160878942

IUPAC5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(c1)c(F)nn2C1CCCCO1.CCC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C28H41B2FN2O5.C16H17FN2O/c1-10-20(29-35-25(2,3)26(4,5)36-29)23(30-37-27(6,7)28(8,9)38-30)18-14-15-21-19(17-18)24(31)32-33(21)22-13-11-12-16-34-22;1-2-3-6-12-8-9-14-13(11-12)16(17)18-19(14)15-7-4-5-10-20-15/h14-15,17,22H,10-13,16H2,1-9H3;8-9,11,15H,2,4-5,7,10H2,1H3/b23-20-;
InChIKeySMTVVEDZUIWWIL-QTXBERLJSA-N
MW798.59 g/mol
LogP9.94
Rot. Bonds6

About 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole

5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole (PubChem CID 160878942) has the molecular formula C44H58B2F2N4O6 and a molecular weight of 798.59 g/mol. Its IUPAC name is 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole
PubChem CID160878942
Molecular FormulaC44H58B2F2N4O6
Molecular Weight798.59 g/mol
Exact Mass798.45
IUPAC Name5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(c1)c(F)nn2C1CCCCO1.CCC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C28H41B2FN2O5.C16H17FN2O/c1-10-20(29-35-25(2,3)26(4,5)36-29)23(30-37-27(6,7)28(8,9)38-30)18-14-15-21-19(17-18)24(31)32-33(21)22-13-11-12-16-34-22;1-2-3-6-12-8-9-14-13(11-12)16(17)18-19(14)15-7-4-5-10-20-15/h14-15,17,22H,10-13,16H2,1-9H3;8-9,11,15H,2,4-5,7,10H2,1H3/b23-20-;
InChIKeySMTVVEDZUIWWIL-QTXBERLJSA-N
XLogP9.94
TPSA91.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.59
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
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5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole
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3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole
CID 140874192
1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole
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5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole
CID 145199939
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
tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate
CID 156792779
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
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5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160193193
5-Ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane
CID 160687082
5-Ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole
CID 160770900

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole (CID 160878942) is 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole is CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(c1)c(F)nn2C1CCCCO1.CCC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1.
What is the InChIKey of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole?
The InChIKey is SMTVVEDZUIWWIL-QTXBERLJSA-N. The full InChI is InChI=1S/C28H41B2FN2O5.C16H17FN2O/c1-10-20(29-35-25(2,3)26(4,5)36-29)23(30-37-27(6,7)28(8,9)38-30)18-14-15-21-19(17-18)24(31)32-33(21)22-13-11-12-16-34-22;1-2-3-6-12-8-9-14-13(11-12)16(17)18-19(14)15-7-4-5-10-20-15/h14-15,17,22H,10-13,16H2,1-9H3;8-9,11,15H,2,4-5,7,10H2,1H3/b23-20-;.
What are the key properties of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole?
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole has a molecular weight of 798.59 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 160878942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).