6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H16F2N4O — CID 139540265

IUPAC6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2CN1Cc1c(F)cc(C2=CN3CC=CN=C3C=C2)cc1F
InChIInChI=1S/C22H16F2N4O/c23-18-9-15(14-4-5-21-26-7-2-8-27(21)11-14)10-19(24)17(18)12-28-13-20-16(22(28)29)3-1-6-25-20/h1-7,9-11H,8,12-13H2
InChIKeyYXFRYMCETPQRSB-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.65
Rot. Bonds3

About 6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 139540265) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID139540265
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2CN1Cc1c(F)cc(C2=CN3CC=CN=C3C=C2)cc1F
InChIInChI=1S/C22H16F2N4O/c23-18-9-15(14-4-5-21-26-7-2-8-27(21)11-14)10-19(24)17(18)12-28-13-20-16(22(28)29)3-1-6-25-20/h1-7,9-11H,8,12-13H2
InChIKeyYXFRYMCETPQRSB-UHFFFAOYSA-N
XLogP3.65
TPSA48.80 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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71555067
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-[[4-(7-ethoxy-2-methylindazol-4-yl)-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615838
6-[[2-cyclopropyl-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615729
6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615886
6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527956
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-iodopyrazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 146949330
6-[[2,6-difluoro-4-[2-methyl-7-(1,1,1-trifluoro-2-hydroxybutan-2-yl)indazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528436
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-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 163899190
7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760594

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 139540265) is 6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2CN1Cc1c(F)cc(C2=CN3CC=CN=C3C=C2)cc1F.
What is the InChIKey of 6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YXFRYMCETPQRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O/c23-18-9-15(14-4-5-21-26-7-2-8-27(21)11-14)10-19(24)17(18)12-28-13-20-16(22(28)29)3-1-6-25-20/h1-7,9-11H,8,12-13H2.
What are the key properties of 6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[2,6-difluoro-4-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 390.39 g/mol, XLogP of 3.65, 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-(4H-pyrido[1,2-a]pyrimidin-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139540265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).