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

C23H20ClFN2O2 — CID 171528287

IUPAC6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)c1ccc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(Cl)c2)cc1
InChIInChI=1S/C23H20ClFN2O2/c1-23(2,29)16-7-5-14(6-8-16)15-10-19(24)18(20(25)11-15)12-27-13-21-17(22(27)28)4-3-9-26-21/h3-11,29H,12-13H2,1-2H3
InChIKeySVUUGDWHODGWQW-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.92
Rot. Bonds4

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

6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528287) has the molecular formula C23H20ClFN2O2 and a molecular weight of 410.88 g/mol. Its IUPAC name is 6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528287
Molecular FormulaC23H20ClFN2O2
Molecular Weight410.88 g/mol
Exact Mass410.12
IUPAC Name6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)c1ccc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(Cl)c2)cc1
InChIInChI=1S/C23H20ClFN2O2/c1-23(2,29)16-7-5-14(6-8-16)15-10-19(24)18(20(25)11-15)12-27-13-21-17(22(27)28)4-3-9-26-21/h3-11,29H,12-13H2,1-2H3
InChIKeySVUUGDWHODGWQW-UHFFFAOYSA-N
XLogP4.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528287) is 6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)(O)c1ccc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(Cl)c2)cc1.
What is the InChIKey of 6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SVUUGDWHODGWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O2/c1-23(2,29)16-7-5-14(6-8-16)15-10-19(24)18(20(25)11-15)12-27-13-21-17(22(27)28)4-3-9-26-21/h3-11,29H,12-13H2,1-2H3.
What are the key properties of 6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 410.88 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).