tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane

C63H57F12N9O6 — CID 159114617

IUPACtris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane
SMILESC.C.C.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/3C20H15F4N3O2.3CH4/c3*1-26-10-14(9-25-26)12-6-7-13(16(21)8-12)11-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;;;/h3*2-10,29H,11H2,1H3;3*1H4
InChIKeyKEXRUXXPGKZAHL-UHFFFAOYSA-N
MW1264.18 g/mol
LogP12.48
Rot. Bonds9

About tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane

tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane (PubChem CID 159114617) has the molecular formula C63H57F12N9O6 and a molecular weight of 1264.18 g/mol. Its IUPAC name is tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane.

Molecular Properties

Compound Nametris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane
PubChem CID159114617
Molecular FormulaC63H57F12N9O6
Molecular Weight1264.18 g/mol
Exact Mass1263.42
IUPAC Nametris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane
SMILESC.C.C.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/3C20H15F4N3O2.3CH4/c3*1-26-10-14(9-25-26)12-6-7-13(16(21)8-12)11-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;;;/h3*2-10,29H,11H2,1H3;3*1H4
InChIKeyKEXRUXXPGKZAHL-UHFFFAOYSA-N
XLogP12.48
TPSA175.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.18
LogP ≤ 512.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71540148
1-[[4-(1-Ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71540267
3-Hydroxy-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one
CID 71540384
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-methylindol-2-one
CID 71540146
3-(Fluoromethyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxyindol-2-one
CID 71540147
1-[[2-Fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71540268
1-[[2-Fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71540269
5-Fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71620820
1-[[2-Fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 89681880
1-[[3-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 89681881
1-[[2-Fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 89681882
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one
CID 90274758

Frequently Asked Questions

What is the IUPAC name of tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane?
The IUPAC name of tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane (CID 159114617) is tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane.
What is the SMILES notation for tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane?
The canonical SMILES for tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane is C.C.C.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane?
The InChIKey is KEXRUXXPGKZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H15F4N3O2.3CH4/c3*1-26-10-14(9-25-26)12-6-7-13(16(21)8-12)11-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;;;/h3*2-10,29H,11H2,1H3;3*1H4.
What are the key properties of tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane?
tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane has a molecular weight of 1264.18 g/mol, XLogP of 12.48, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);methane is sourced from PubChem (CID 159114617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).