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

C26H14ClF5N4O3 — CID 176619815

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-n2ncccc2=O)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14ClF5N4O3/c27-19-4-3-14(28)9-17(19)23-22-18(25(39)35-23)10-16(36-21(37)2-1-5-33-36)11-20(22)34-24(38)12-6-13(26(30,31)32)8-15(29)7-12/h1-11,23H,(H,34,38)(H,35,39)
InChIKeyRUHOXEBCIUXBEA-UHFFFAOYSA-N
MW560.87 g/mol
LogP5.27
Rot. Bonds4

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619815) has the molecular formula C26H14ClF5N4O3 and a molecular weight of 560.87 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619815
Molecular FormulaC26H14ClF5N4O3
Molecular Weight560.87 g/mol
Exact Mass560.07
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-n2ncccc2=O)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14ClF5N4O3/c27-19-4-3-14(28)9-17(19)23-22-18(25(39)35-23)10-16(36-21(37)2-1-5-33-36)11-20(22)34-24(38)12-6-13(26(30,31)32)8-15(29)7-12/h1-11,23H,(H,34,38)(H,35,39)
InChIKeyRUHOXEBCIUXBEA-UHFFFAOYSA-N
XLogP5.27
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyridin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619084
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821940
N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619719
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619123
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620252
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822595
N-[3-(2-chloro-5-fluorophenyl)-6-(3-hydroxyoxetan-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619759
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821906
methyl 1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 163980333
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093
N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619815) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-n2ncccc2=O)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is RUHOXEBCIUXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF5N4O3/c27-19-4-3-14(28)9-17(19)23-22-18(25(39)35-23)10-16(36-21(37)2-1-5-33-36)11-20(22)34-24(38)12-6-13(26(30,31)32)8-15(29)7-12/h1-11,23H,(H,34,38)(H,35,39).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 560.87 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).