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

C23H19ClF2N2O2 — CID 171528456

IUPAC6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)c1ccc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(F)c2)cc1Cl
InChIInChI=1S/C23H19ClF2N2O2/c1-23(2,30)17-6-5-13(8-18(17)24)14-9-19(25)16(20(26)10-14)11-28-12-21-15(22(28)29)4-3-7-27-21/h3-10,30H,11-12H2,1-2H3
InChIKeyDLRFXUSKPFXWQB-UHFFFAOYSA-N
MW428.87 g/mol
LogP5.06
Rot. Bonds4

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

6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528456) has the molecular formula C23H19ClF2N2O2 and a molecular weight of 428.87 g/mol. Its IUPAC name is 6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528456
Molecular FormulaC23H19ClF2N2O2
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)c1ccc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(F)c2)cc1Cl
InChIInChI=1S/C23H19ClF2N2O2/c1-23(2,30)17-6-5-13(8-18(17)24)14-9-19(25)16(20(26)10-14)11-28-12-21-15(22(28)29)4-3-7-27-21/h3-10,30H,11-12H2,1-2H3
InChIKeyDLRFXUSKPFXWQB-UHFFFAOYSA-N
XLogP5.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528456) is 6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)(O)c1ccc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(F)c2)cc1Cl.
What is the InChIKey of 6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DLRFXUSKPFXWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O2/c1-23(2,30)17-6-5-13(8-18(17)24)14-9-19(25)16(20(26)10-14)11-28-12-21-15(22(28)29)4-3-7-27-21/h3-10,30H,11-12H2,1-2H3.
What are the key properties of 6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 428.87 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).