1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone

C21H23F3N4O2 — CID 166767189

IUPAC1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone
SMILESCCC(C)(C)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(OC(F)(F)F)c21
InChIInChI=1S/C21H23F3N4O2/c1-6-20(4,5)11-28-19-16(18(27-28)12(2)29)7-14(8-17(19)30-21(22,23)24)15-9-25-13(3)26-10-15/h7-10H,6,11H2,1-5H3
InChIKeySIBYIKQUKVAGKL-UHFFFAOYSA-N
MW420.44 g/mol
LogP5.34
Rot. Bonds6

About 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone

1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone (PubChem CID 166767189) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone
PubChem CID166767189
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone
SMILESCCC(C)(C)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(OC(F)(F)F)c21
InChIInChI=1S/C21H23F3N4O2/c1-6-20(4,5)11-28-19-16(18(27-28)12(2)29)7-14(8-17(19)30-21(22,23)24)15-9-25-13(3)26-10-15/h7-10H,6,11H2,1-5H3
InChIKeySIBYIKQUKVAGKL-UHFFFAOYSA-N
XLogP5.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone?
The IUPAC name of 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone (CID 166767189) is 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone is CCC(C)(C)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(OC(F)(F)F)c21.
What is the InChIKey of 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone?
The InChIKey is SIBYIKQUKVAGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-6-20(4,5)11-28-19-16(18(27-28)12(2)29)7-14(8-17(19)30-21(22,23)24)15-9-25-13(3)26-10-15/h7-10H,6,11H2,1-5H3.
What are the key properties of 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone?
1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone has a molecular weight of 420.44 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone is sourced from PubChem (CID 166767189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).