ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole

C21H25BF3N3O2 — CID 145002579

IUPACethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
SMILESCC.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C
InChIInChI=1S/C19H19BF3N3O2.C2H6/c1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;1-2/h5-11H,1-4H3;1-2H3
InChIKeyXFTQMASBFXBUGR-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.76
Rot. Bonds2

About ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole

ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole (PubChem CID 145002579) has the molecular formula C21H25BF3N3O2 and a molecular weight of 419.26 g/mol. Its IUPAC name is ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole.

Molecular Properties

Compound Nameethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
PubChem CID145002579
Molecular FormulaC21H25BF3N3O2
Molecular Weight419.26 g/mol
Exact Mass419.20
IUPAC Nameethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
SMILESCC.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C
InChIInChI=1S/C19H19BF3N3O2.C2H6/c1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;1-2/h5-11H,1-4H3;1-2H3
InChIKeyXFTQMASBFXBUGR-UHFFFAOYSA-N
XLogP4.76
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10246456, Example 25
CID 118663846
US10954240, Example 11
CID 118930216
US10246456, Example 313
CID 118664780
US10246456, Example 2
CID 140798204
US10246456, Example 405
CID 140798234
1-[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]indazole
CID 130205858
US20240174647, Example 97
CID 171597767
US20240174647, Example 164
CID 171597887
2-Fluoro-6-(indazol-2-yl)pyridine-form 1
CID 121009892
2,6-Bis(indazol-1-yl)pyridine
CID 56600424
1-Pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-indole
CID 58081129
2-(Pyridin-2-YL)-2H-indazole
CID 58814039

Frequently Asked Questions

What is the IUPAC name of ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?
The IUPAC name of ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole (CID 145002579) is ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole.
What is the SMILES notation for ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?
The canonical SMILES for ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole is CC.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.
What is the InChIKey of ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?
The InChIKey is XFTQMASBFXBUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF3N3O2.C2H6/c1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;1-2/h5-11H,1-4H3;1-2H3.
What are the key properties of ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?
ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole has a molecular weight of 419.26 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole is sourced from PubChem (CID 145002579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).