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

C21H17F4N3O2 — CID 71540271

IUPAC1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one
SMILESCOC1(C(F)(F)F)C(=O)N(Cc2ccc(-c3cnn(C)c3)cc2F)c2ccccc21
InChIInChI=1S/C21H17F4N3O2/c1-27-11-15(10-26-27)13-7-8-14(17(22)9-13)12-28-18-6-4-3-5-16(18)20(30-2,19(28)29)21(23,24)25/h3-11H,12H2,1-2H3
InChIKeyIOGCMOIXQITSER-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.18
Rot. Bonds4

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

1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one (PubChem CID 71540271) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one
PubChem CID71540271
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one
SMILESCOC1(C(F)(F)F)C(=O)N(Cc2ccc(-c3cnn(C)c3)cc2F)c2ccccc21
InChIInChI=1S/C21H17F4N3O2/c1-27-11-15(10-26-27)13-7-8-14(17(22)9-13)12-28-18-6-4-3-5-16(18)20(30-2,19(28)29)21(23,24)25/h3-11H,12H2,1-2H3
InChIKeyIOGCMOIXQITSER-UHFFFAOYSA-N
XLogP4.18
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one (CID 71540271) is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one is COC1(C(F)(F)F)C(=O)N(Cc2ccc(-c3cnn(C)c3)cc2F)c2ccccc21.
What is the InChIKey of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one?
The InChIKey is IOGCMOIXQITSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-27-11-15(10-26-27)13-7-8-14(17(22)9-13)12-28-18-6-4-3-5-16(18)20(30-2,19(28)29)21(23,24)25/h3-11H,12H2,1-2H3.
What are the key properties of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one?
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one has a molecular weight of 419.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methoxy-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 71540271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).