N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C21H11ClF5N3O2 — CID 176619662

IUPACN-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccnc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H11ClF5N3O2/c22-14-2-1-11(23)8-13(14)17-16-15(3-4-28-18(16)20(32)30-17)29-19(31)9-5-10(21(25,26)27)7-12(24)6-9/h1-8,17H,(H,30,32)(H,28,29,31)
InChIKeyOVSPZLADXGBYAV-UHFFFAOYSA-N
MW467.78 g/mol
LogP5.12
Rot. Bonds3

About N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619662) has the molecular formula C21H11ClF5N3O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619662
Molecular FormulaC21H11ClF5N3O2
Molecular Weight467.78 g/mol
Exact Mass467.05
IUPAC NameN-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccnc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H11ClF5N3O2/c22-14-2-1-11(23)8-13(14)17-16-15(3-4-28-18(16)20(32)30-17)29-19(31)9-5-10(21(25,26)27)7-12(24)6-9/h1-8,17H,(H,30,32)(H,28,29,31)
InChIKeyOVSPZLADXGBYAV-UHFFFAOYSA-N
XLogP5.12
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619544
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 169177685
N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822176
N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821552
N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171545150
N-[5-(2-chloro-5-fluorophenyl)-2-(3-cyano-4-pyridinyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619177
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-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821970
N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1,3-thiazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822746
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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619662) is N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1ccnc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is OVSPZLADXGBYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF5N3O2/c22-14-2-1-11(23)8-13(14)17-16-15(3-4-28-18(16)20(32)30-17)29-19(31)9-5-10(21(25,26)27)7-12(24)6-9/h1-8,17H,(H,30,32)(H,28,29,31).
What are the key properties of N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 467.78 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).