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

C45H46F8N6O4 — CID 158207047

IUPAC1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane
SMILESC.C.C.CC(C)n1cc(-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)cc2F)cn1
InChIInChI=1S/C22H19F4N3O2.C20H15F4N3O2.3CH4/c1-13(2)29-12-16(10-27-29)14-7-8-15(18(23)9-14)11-28-19-6-4-3-5-17(19)21(31,20(28)30)22(24,25)26;1-26-11-13(9-25-26)14-7-6-12(8-16(14)21)10-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;;;/h3-10,12-13,31H,11H2,1-2H3;2-9,11,29H,10H2,1H3;3*1H4
InChIKeyGBPUFBWPXRJENY-UHFFFAOYSA-N
MW886.89 g/mol
LogP10.00
Rot. Bonds7

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

1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane (PubChem CID 158207047) has the molecular formula C45H46F8N6O4 and a molecular weight of 886.89 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane.

Molecular Properties

Compound Name1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane
PubChem CID158207047
Molecular FormulaC45H46F8N6O4
Molecular Weight886.89 g/mol
Exact Mass886.35
IUPAC Name1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane
SMILESC.C.C.CC(C)n1cc(-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)cc2F)cn1
InChIInChI=1S/C22H19F4N3O2.C20H15F4N3O2.3CH4/c1-13(2)29-12-16(10-27-29)14-7-8-15(18(23)9-14)11-28-19-6-4-3-5-17(19)21(31,20(28)30)22(24,25)26;1-26-11-13(9-25-26)14-7-6-12(8-16(14)21)10-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;;;/h3-10,12-13,31H,11H2,1-2H3;2-9,11,29H,10H2,1H3;3*1H4
InChIKeyGBPUFBWPXRJENY-UHFFFAOYSA-N
XLogP10.00
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.89
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane with MolForge

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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
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one
CID 71540271
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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane?
The IUPAC name of 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane (CID 158207047) is 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane.
What is the SMILES notation for 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane?
The canonical SMILES for 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane is C.C.C.CC(C)n1cc(-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)cc2F)cn1.
What is the InChIKey of 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane?
The InChIKey is GBPUFBWPXRJENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2.C20H15F4N3O2.3CH4/c1-13(2)29-12-16(10-27-29)14-7-8-15(18(23)9-14)11-28-19-6-4-3-5-17(19)21(31,20(28)30)22(24,25)26;1-26-11-13(9-25-26)14-7-6-12(8-16(14)21)10-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;;;/h3-10,12-13,31H,11H2,1-2H3;2-9,11,29H,10H2,1H3;3*1H4.
What are the key properties of 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane?
1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane has a molecular weight of 886.89 g/mol, XLogP of 10.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane is sourced from PubChem (CID 158207047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).