4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one

C25H24F2N2O3 — CID 155595285

IUPAC4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1cc2c(c(-c3ccccc3OCC(F)F)n1)CN(c1ccc(C(C)(C)O)cc1)C2=O
InChIInChI=1S/C25H24F2N2O3/c1-15-12-19-20(23(28-15)18-6-4-5-7-21(18)32-14-22(26)27)13-29(24(19)30)17-10-8-16(9-11-17)25(2,3)31/h4-12,22,31H,13-14H2,1-3H3
InChIKeyYKCYMKSWQGDKBG-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.09
Rot. Bonds6

About 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one

4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155595285) has the molecular formula C25H24F2N2O3 and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155595285
Molecular FormulaC25H24F2N2O3
Molecular Weight438.47 g/mol
Exact Mass438.18
IUPAC Name4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1cc2c(c(-c3ccccc3OCC(F)F)n1)CN(c1ccc(C(C)(C)O)cc1)C2=O
InChIInChI=1S/C25H24F2N2O3/c1-15-12-19-20(23(28-15)18-6-4-5-7-21(18)32-14-22(26)27)13-29(24(19)30)17-10-8-16(9-11-17)25(2,3)31/h4-12,22,31H,13-14H2,1-3H3
InChIKeyYKCYMKSWQGDKBG-UHFFFAOYSA-N
XLogP5.09
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155595285) is 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one is Cc1cc2c(c(-c3ccccc3OCC(F)F)n1)CN(c1ccc(C(C)(C)O)cc1)C2=O.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is YKCYMKSWQGDKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O3/c1-15-12-19-20(23(28-15)18-6-4-5-7-21(18)32-14-22(26)27)13-29(24(19)30)17-10-8-16(9-11-17)25(2,3)31/h4-12,22,31H,13-14H2,1-3H3.
What are the key properties of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 438.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155595285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).