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

C28H38B2F4N2O5 — CID 140874192

IUPAC3-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
SMILESCC1(C)OB(/C(CC(F)(F)F)=C(\B2OC(C)(C)C(C)(C)O2)c2ccc3c(c2)c(F)nn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C28H38B2F4N2O5/c1-24(2)25(3,4)39-29(38-24)19(16-28(32,33)34)22(30-40-26(5,6)27(7,8)41-30)17-12-13-20-18(15-17)23(31)35-36(20)21-11-9-10-14-37-21/h12-13,15,21H,9-11,14,16H2,1-8H3/b22-19-
InChIKeyZEVBCNWBJGWGSH-QOCHGBHMSA-N
MW580.24 g/mol
LogP6.84
Rot. Bonds5

About 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

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 (PubChem CID 140874192) has the molecular formula C28H38B2F4N2O5 and a molecular weight of 580.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID140874192
Molecular FormulaC28H38B2F4N2O5
Molecular Weight580.24 g/mol
Exact Mass580.29
IUPAC Name3-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
SMILESCC1(C)OB(/C(CC(F)(F)F)=C(\B2OC(C)(C)C(C)(C)O2)c2ccc3c(c2)c(F)nn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C28H38B2F4N2O5/c1-24(2)25(3,4)39-29(38-24)19(16-28(32,33)34)22(30-40-26(5,6)27(7,8)41-30)17-12-13-20-18(15-17)23(31)35-36(20)21-11-9-10-14-37-21/h12-13,15,21H,9-11,14,16H2,1-8H3/b22-19-
InChIKeyZEVBCNWBJGWGSH-QOCHGBHMSA-N
XLogP6.84
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.24
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(/C(CC(F)(F)F)=C(\B2OC(C)(C)C(C)(C)O2)c2ccc3c(c2)c(F)nn3C2CCCCO2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is ZEVBCNWBJGWGSH-QOCHGBHMSA-N. The full InChI is InChI=1S/C28H38B2F4N2O5/c1-24(2)25(3,4)39-29(38-24)19(16-28(32,33)34)22(30-40-26(5,6)27(7,8)41-30)17-12-13-20-18(15-17)23(31)35-36(20)21-11-9-10-14-37-21/h12-13,15,21H,9-11,14,16H2,1-8H3/b22-19-.
What are the key properties of 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?
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 has a molecular weight of 580.24 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140874192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).