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

C27H18ClF5N4O4S — CID 166821979

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)Cn1cc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C27H18ClF5N4O4S/c1-42(40,41)12-37-11-15(10-34-37)13-6-20-23(24(36-26(20)39)19-9-17(29)2-3-21(19)28)22(7-13)35-25(38)14-4-16(27(31,32)33)8-18(30)5-14/h2-11,24H,12H2,1H3,(H,35,38)(H,36,39)
InChIKeyJLCDOOIIHCPCIH-UHFFFAOYSA-N
MW624.98 g/mol
LogP5.59
Rot. Bonds6

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

N-[3-(2-chloro-5-fluorophenyl)-6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821979) has the molecular formula C27H18ClF5N4O4S and a molecular weight of 624.98 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[1-(methylsulfonylmethyl)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-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821979
Molecular FormulaC27H18ClF5N4O4S
Molecular Weight624.98 g/mol
Exact Mass624.07
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)Cn1cc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C27H18ClF5N4O4S/c1-42(40,41)12-37-11-15(10-34-37)13-6-20-23(24(36-26(20)39)19-9-17(29)2-3-21(19)28)22(7-13)35-25(38)14-4-16(27(31,32)33)8-18(30)5-14/h2-11,24H,12H2,1H3,(H,35,38)(H,36,39)
InChIKeyJLCDOOIIHCPCIH-UHFFFAOYSA-N
XLogP5.59
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.98
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(2-chloro-5-fluorophenyl)-6-[1-(methylsulfonylmethyl)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]-2-fluorobenzenesulfonamide
CID 155562141
US12581252, Example I-903
CID 166821610
US12581252, Example I-944
CID 166821625
US12581252, Example I-1029
CID 166821679
US12581252, Example I-1030
CID 166821685
US12581252, Example I-1033
CID 166821686
US12581252, Example I-947
CID 166821716
US12581252, Example I-1136
CID 166821727
US12581252, Example I-1137
CID 166821728
US12581252, Example I-1078
CID 166821730
US12581252, Example I-1155
CID 166821744
US12581252, Example I-1340
CID 166821764

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[1-(methylsulfonylmethyl)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-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821979) is N-[3-(2-chloro-5-fluorophenyl)-6-[1-(methylsulfonylmethyl)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-(methylsulfonylmethyl)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-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CS(=O)(=O)Cn1cc(-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-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is JLCDOOIIHCPCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF5N4O4S/c1-42(40,41)12-37-11-15(10-34-37)13-6-20-23(24(36-26(20)39)19-9-17(29)2-3-21(19)28)22(7-13)35-25(38)14-4-16(27(31,32)33)8-18(30)5-14/h2-11,24H,12H2,1H3,(H,35,38)(H,36,39).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-[1-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 624.98 g/mol, XLogP of 5.59, 6 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-(methylsulfonylmethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).