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

C23H20FN5O2 — CID 171528197

IUPAC6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)c1cc(-c2ccc(CN3Cc4ncccc4C3=O)c(F)c2)c2n[nH]nc2c1
InChIInChI=1S/C23H20FN5O2/c1-23(2,31)15-9-17(21-19(10-15)26-28-27-21)13-5-6-14(18(24)8-13)11-29-12-20-16(22(29)30)4-3-7-25-20/h3-10,31H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyKZEPGGMPGJKJFD-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.54
Rot. Bonds4

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

6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528197) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528197
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)c1cc(-c2ccc(CN3Cc4ncccc4C3=O)c(F)c2)c2n[nH]nc2c1
InChIInChI=1S/C23H20FN5O2/c1-23(2,31)15-9-17(21-19(10-15)26-28-27-21)13-5-6-14(18(24)8-13)11-29-12-20-16(22(29)30)4-3-7-25-20/h3-10,31H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyKZEPGGMPGJKJFD-UHFFFAOYSA-N
XLogP3.54
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[2,5-difluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528493
6-[[4-(2,6-dimethylindazol-5-yl)-2-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615779
6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71555144
6-[[4-[3-(2-hydroxypropan-2-yl)-1-methylpyrazol-4-yl]-2-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528460
6-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 146949330
6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528448
4-[1-[[3-fluoro-4-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]methyl]pyrazol-3-yl]-2-methylbenzonitrile
CID 155022976
6-[[2-fluoro-4-[2-methyl-7-(2-propan-2-yloxyethoxy)indazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615880
6-[[4-[7-(2-cyclopropyloxyethoxy)-2-methylindazol-4-yl]-2-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615881
6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71555067
6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 158113843
6-[[2-chloro-6-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528252

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528197) is 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)(O)c1cc(-c2ccc(CN3Cc4ncccc4C3=O)c(F)c2)c2n[nH]nc2c1.
What is the InChIKey of 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KZEPGGMPGJKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-23(2,31)15-9-17(21-19(10-15)26-28-27-21)13-5-6-14(18(24)8-13)11-29-12-20-16(22(29)30)4-3-7-25-20/h3-10,31H,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 417.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).