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

C21H21BF3N3O4 — CID 140798268

IUPACmethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2nn(-c3cccc(C(F)(F)F)n3)cc12
InChIInChI=1S/C21H21BF3N3O4/c1-19(2)20(3,4)32-22(31-19)12-9-13(18(29)30-5)14-11-28(27-15(14)10-12)17-8-6-7-16(26-17)21(23,24)25/h6-11H,1-5H3
InChIKeyHTZFGKRZBCXFRX-UHFFFAOYSA-N
MW447.22 g/mol
LogP3.53
Rot. Bonds3

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

methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (PubChem CID 140798268) has the molecular formula C21H21BF3N3O4 and a molecular weight of 447.22 g/mol. Its IUPAC name is methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
PubChem CID140798268
Molecular FormulaC21H21BF3N3O4
Molecular Weight447.22 g/mol
Exact Mass447.16
IUPAC Namemethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2nn(-c3cccc(C(F)(F)F)n3)cc12
InChIInChI=1S/C21H21BF3N3O4/c1-19(2)20(3,4)32-22(31-19)12-9-13(18(29)30-5)14-11-28(27-15(14)10-12)17-8-6-7-16(26-17)21(23,24)25/h6-11H,1-5H3
InChIKeyHTZFGKRZBCXFRX-UHFFFAOYSA-N
XLogP3.53
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.22
LogP ≤ 53.53
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 methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The IUPAC name of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (CID 140798268) is methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.
What is the SMILES notation for methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The canonical SMILES for methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2nn(-c3cccc(C(F)(F)F)n3)cc12.
What is the InChIKey of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The InChIKey is HTZFGKRZBCXFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BF3N3O4/c1-19(2)20(3,4)32-22(31-19)12-9-13(18(29)30-5)14-11-28(27-15(14)10-12)17-8-6-7-16(26-17)21(23,24)25/h6-11H,1-5H3.
What are the key properties of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate has a molecular weight of 447.22 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is sourced from PubChem (CID 140798268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).