N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H20ClF5N4O4S — CID 176619270

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)CCn1cc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C28H20ClF5N4O4S/c1-43(41,42)5-4-38-13-16(12-35-38)14-8-21-24(25(37-27(21)40)20-11-18(30)2-3-22(20)29)23(9-14)36-26(39)15-6-17(28(32,33)34)10-19(31)7-15/h2-3,6-13,25H,4-5H2,1H3,(H,36,39)(H,37,40)
InChIKeyXIPSZVGFVHJTDF-UHFFFAOYSA-N
MW639.00 g/mol
LogP5.63
Rot. Bonds7

About N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619270) has the molecular formula C28H20ClF5N4O4S and a molecular weight of 639.00 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619270
Molecular FormulaC28H20ClF5N4O4S
Molecular Weight639.00 g/mol
Exact Mass638.08
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)CCn1cc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C28H20ClF5N4O4S/c1-43(41,42)5-4-38-13-16(12-35-38)14-8-21-24(25(37-27(21)40)20-11-18(30)2-3-22(20)29)23(9-14)36-26(39)15-6-17(28(32,33)34)10-19(31)7-15/h2-3,6-13,25H,4-5H2,1H3,(H,36,39)(H,37,40)
InChIKeyXIPSZVGFVHJTDF-UHFFFAOYSA-N
XLogP5.63
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.00
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155536900
4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155549078
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide
CID 118322352
US11104690, Example 8
CID 134522482
US11104690, Example 29
CID 134522515
US11104690, Example 51
CID 134522609
US11104690, Example 26
CID 134522795
US11104690, Example 170
CID 142354450
US11104690, Example 2-A
CID 162678326
US11104690, Example 2-B
CID 162678328
US11104690, Example 122-A
CID 162678342
US11104690, Example 135-A
CID 162678355

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619270) is N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CS(=O)(=O)CCn1cc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is XIPSZVGFVHJTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF5N4O4S/c1-43(41,42)5-4-38-13-16(12-35-38)14-8-21-24(25(37-27(21)40)20-11-18(30)2-3-22(20)29)23(9-14)36-26(39)15-6-17(28(32,33)34)10-19(31)7-15/h2-3,6-13,25H,4-5H2,1H3,(H,36,39)(H,37,40).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 639.00 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).