3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide

C24H19FN4O3S — CID 118377283

IUPAC3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C(N)=O)c4C3=O)s2)cn1
InChIInChI=1S/C24H19FN4O3S/c1-28-11-15(10-27-28)20-9-8-16(33-20)13-29-12-14-4-2-7-19(21(14)24(29)31)32-22-17(23(26)30)5-3-6-18(22)25/h2-11H,12-13H2,1H3,(H2,26,30)
InChIKeyQODSREWIRBCORJ-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.33
Rot. Bonds6

About 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide

3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide (PubChem CID 118377283) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide.

Molecular Properties

Compound Name3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide
PubChem CID118377283
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC Name3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C(N)=O)c4C3=O)s2)cn1
InChIInChI=1S/C24H19FN4O3S/c1-28-11-15(10-27-28)20-9-8-16(33-20)13-29-12-14-4-2-7-19(21(14)24(29)31)32-22-17(23(26)30)5-3-6-18(22)25/h2-11H,12-13H2,1H3,(H2,26,30)
InChIKeyQODSREWIRBCORJ-UHFFFAOYSA-N
XLogP4.33
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide?
The IUPAC name of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide (CID 118377283) is 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide.
What is the SMILES notation for 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide?
The canonical SMILES for 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide is Cn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C(N)=O)c4C3=O)s2)cn1.
What is the InChIKey of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide?
The InChIKey is QODSREWIRBCORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c1-28-11-15(10-27-28)20-9-8-16(33-20)13-29-12-14-4-2-7-19(21(14)24(29)31)32-22-17(23(26)30)5-3-6-18(22)25/h2-11H,12-13H2,1H3,(H2,26,30).
What are the key properties of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide?
3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide has a molecular weight of 462.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzamide is sourced from PubChem (CID 118377283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).