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

C22H22F3N3O4 — CID 118663689

IUPACmethyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(C2OC(C)(C)C(C)(C)O2)cc2nn(-c3cccc(C(F)(F)F)n3)cc12
InChIInChI=1S/C22H22F3N3O4/c1-20(2)21(3,4)32-19(31-20)12-9-13(18(29)30-5)14-11-28(27-15(14)10-12)17-8-6-7-16(26-17)22(23,24)25/h6-11,19H,1-5H3
InChIKeyDFHOZJIAHVDKSB-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.83
Rot. Bonds3

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

methyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (PubChem CID 118663689) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
PubChem CID118663689
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Namemethyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(C2OC(C)(C)C(C)(C)O2)cc2nn(-c3cccc(C(F)(F)F)n3)cc12
InChIInChI=1S/C22H22F3N3O4/c1-20(2)21(3,4)32-19(31-20)12-9-13(18(29)30-5)14-11-28(27-15(14)10-12)17-8-6-7-16(26-17)22(23,24)25/h6-11,19H,1-5H3
InChIKeyDFHOZJIAHVDKSB-UHFFFAOYSA-N
XLogP4.83
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The IUPAC name of methyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (CID 118663689) is methyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-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-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The canonical SMILES for methyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is COC(=O)c1cc(C2OC(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-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The InChIKey is DFHOZJIAHVDKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-20(2)21(3,4)32-19(31-20)12-9-13(18(29)30-5)14-11-28(27-15(14)10-12)17-8-6-7-16(26-17)22(23,24)25/h6-11,19H,1-5H3.
What are the key properties of methyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
methyl 6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 4.83, 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-dioxolan-2-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is sourced from PubChem (CID 118663689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).