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

C15H9BrF4N2O — CID 171527956

IUPAC6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2CN1Cc1c(F)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H9BrF4N2O/c16-8-4-11(15(18,19)20)10(12(17)5-8)6-22-7-13-9(14(22)23)2-1-3-21-13/h1-5H,6-7H2
InChIKeyMNMYGFVVTQMODT-UHFFFAOYSA-N
MW389.15 g/mol
LogP4.16
Rot. Bonds2

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

6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171527956) has the molecular formula C15H9BrF4N2O and a molecular weight of 389.15 g/mol. Its IUPAC name is 6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171527956
Molecular FormulaC15H9BrF4N2O
Molecular Weight389.15 g/mol
Exact Mass387.98
IUPAC Name6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2CN1Cc1c(F)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H9BrF4N2O/c16-8-4-11(15(18,19)20)10(12(17)5-8)6-22-7-13-9(14(22)23)2-1-3-21-13/h1-5H,6-7H2
InChIKeyMNMYGFVVTQMODT-UHFFFAOYSA-N
XLogP4.16
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527982
6-[(4-bromo-2-cyclopentyl-6-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528144
CID 175616328
CID 175616328
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-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71555067
6-[[2,5-difluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528493
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
7-fluoro-3-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1H-quinolin-2-one
CID 50951879
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
6-[(2-fluoro-6-iodo-4-isoquinolin-5-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 163899190
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171527956) is 6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2CN1Cc1c(F)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MNMYGFVVTQMODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF4N2O/c16-8-4-11(15(18,19)20)10(12(17)5-8)6-22-7-13-9(14(22)23)2-1-3-21-13/h1-5H,6-7H2.
What are the key properties of 6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 389.15 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171527956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).