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

C22H19F2N3O2 — CID 171528236

IUPAC6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)c1ccc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(F)c2)cn1
InChIInChI=1S/C22H19F2N3O2/c1-22(2,29)20-6-5-13(10-26-20)14-8-17(23)16(18(24)9-14)11-27-12-19-15(21(27)28)4-3-7-25-19/h3-10,29H,11-12H2,1-2H3
InChIKeyAREWOLULZQTDLB-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.81
Rot. Bonds4

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

6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528236) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528236
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)c1ccc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(F)c2)cn1
InChIInChI=1S/C22H19F2N3O2/c1-22(2,29)20-6-5-13(10-26-20)14-8-17(23)16(18(24)9-14)11-27-12-19-15(21(27)28)4-3-7-25-19/h3-10,29H,11-12H2,1-2H3
InChIKeyAREWOLULZQTDLB-UHFFFAOYSA-N
XLogP3.81
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrrolopyridine, 31
CID 16720315
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-hydroxy-3,5-dimethyl-4-(pyridin-2-yl)piperidin-1-yl)methanone
CID 46885815
CID 5389373
CID 5389373
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-4-(hydroxydipyridin-2-ylmethyl)-N-methylbenzamide [87]
CID 53340425
US8609678, 4-((4-fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)-N-methylbenzamide [141]
CID 58537011
(S)-4-((7-isopropyl-6-(4-(trifluoromethyl)benzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamido)methyl)benzoic acid
CID 118274909
6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 118282432
US11807646, Example 103
CID 139375783
6-benzyl-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3240034
[3-(4-Fluoro-phenyl)-3-hydroxy-8-aza-bicyclo[3.2.1]oct-8-yl]-pyridin-3-yl-methanone
CID 650461
6-(4-fluorobenzyl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3237550
6-cyclohexyl-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3243857

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528236) is 6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)(O)c1ccc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(F)c2)cn1.
What is the InChIKey of 6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AREWOLULZQTDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-22(2,29)20-6-5-13(10-26-20)14-8-17(23)16(18(24)9-14)11-27-12-19-15(21(27)28)4-3-7-25-19/h3-10,29H,11-12H2,1-2H3.
What are the key properties of 6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 395.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).