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

C20H14F5N3O2 — CID 71620820

IUPAC5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4cc(F)ccc43)c(F)c2)cn1
InChIInChI=1S/C20H14F5N3O2/c1-27-9-13(8-26-27)11-2-3-12(16(22)6-11)10-28-17-5-4-14(21)7-15(17)19(30,18(28)29)20(23,24)25/h2-9,30H,10H2,1H3
InChIKeyMFYVWLWAVVTKIV-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.66
Rot. Bonds3

About 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one

5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one (PubChem CID 71620820) has the molecular formula C20H14F5N3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
PubChem CID71620820
Molecular FormulaC20H14F5N3O2
Molecular Weight423.34 g/mol
Exact Mass423.10
IUPAC Name5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4cc(F)ccc43)c(F)c2)cn1
InChIInChI=1S/C20H14F5N3O2/c1-27-9-13(8-26-27)11-2-3-12(16(22)6-11)10-28-17-5-4-14(21)7-15(17)19(30,18(28)29)20(23,24)25/h2-9,30H,10H2,1H3
InChIKeyMFYVWLWAVVTKIV-UHFFFAOYSA-N
XLogP3.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)-benzyl]-1,3-dihydro-indol-2-one
CID 71533547
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-Methyl-1H-pyrazol-4-yl)benzyl)spiro[[1,3]dioxolane-2,3'-indolin]-2'-one
CID 71599959
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methyl-3H-indol-2-one
CID 71540043
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-Chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
CID 71540383
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 71570487

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The IUPAC name of 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one (CID 71620820) is 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one is Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4cc(F)ccc43)c(F)c2)cn1.
What is the InChIKey of 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The InChIKey is MFYVWLWAVVTKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O2/c1-27-9-13(8-26-27)11-2-3-12(16(22)6-11)10-28-17-5-4-14(21)7-15(17)19(30,18(28)29)20(23,24)25/h2-9,30H,10H2,1H3.
What are the key properties of 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one has a molecular weight of 423.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 71620820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).