6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H16F2N4O — CID 71555067

IUPAC6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cnc2ccc(-c3cc(F)c(CN4Cc5ncccc5C4=O)c(F)c3)cc21
InChIInChI=1S/C22H16F2N4O/c1-27-12-26-19-5-4-13(9-21(19)27)14-7-17(23)16(18(24)8-14)10-28-11-20-15(22(28)29)3-2-6-25-20/h2-9,12H,10-11H2,1H3
InChIKeyZIRHDOJCBMAJGZ-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.07
Rot. Bonds3

About 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 71555067) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID71555067
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cnc2ccc(-c3cc(F)c(CN4Cc5ncccc5C4=O)c(F)c3)cc21
InChIInChI=1S/C22H16F2N4O/c1-27-12-26-19-5-4-13(9-21(19)27)14-7-17(23)16(18(24)8-14)10-28-11-20-15(22(28)29)3-2-6-25-20/h2-9,12H,10-11H2,1H3
InChIKeyZIRHDOJCBMAJGZ-UHFFFAOYSA-N
XLogP4.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-6H-thieno[2,3-c]pyrrol-4-one
CID 146216742
6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2,6-difluoro-4-(2-methylidene-1,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylidene-1,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 157403485
6-[[2-fluoro-4-(2-methylindazol-5-yl)-6-(2-methylpropoxy)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615926
6-[[2,6-difluoro-4-(2-methylpyrazolo[1,5-a]pyridin-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 166076683
6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71555144
6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615886
6-[[4-(7-ethoxy-2-methylindazol-4-yl)-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615838
6-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 146949330
6-[[2-cyclopropyl-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615729
6-[[4-(2,6-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615779
6-[[4-[7-[dideuterio(hydroxy)methyl]-2-ethylindazol-4-yl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527986
6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528367

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 71555067) is 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1cnc2ccc(-c3cc(F)c(CN4Cc5ncccc5C4=O)c(F)c3)cc21.
What is the InChIKey of 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZIRHDOJCBMAJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O/c1-27-12-26-19-5-4-13(9-21(19)27)14-7-17(23)16(18(24)8-14)10-28-11-20-15(22(28)29)3-2-6-25-20/h2-9,12H,10-11H2,1H3.
What are the key properties of 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 390.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 71555067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).