6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C24H18F4N2O4 — CID 155595348

IUPAC6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(=O)c1cc2c(c(-c3ccccc3OCC(F)F)n1)CN(c1ccc(OC(F)F)cc1)C2=O
InChIInChI=1S/C24H18F4N2O4/c1-13(31)19-10-17-18(22(29-19)16-4-2-3-5-20(16)33-12-21(25)26)11-30(23(17)32)14-6-8-15(9-7-14)34-24(27)28/h2-10,21,24H,11-12H2,1H3
InChIKeyZNRMSZRDIUCDEE-UHFFFAOYSA-N
MW474.41 g/mol
LogP5.36
Rot. Bonds8

About 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155595348) has the molecular formula C24H18F4N2O4 and a molecular weight of 474.41 g/mol. Its IUPAC name is 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155595348
Molecular FormulaC24H18F4N2O4
Molecular Weight474.41 g/mol
Exact Mass474.12
IUPAC Name6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(=O)c1cc2c(c(-c3ccccc3OCC(F)F)n1)CN(c1ccc(OC(F)F)cc1)C2=O
InChIInChI=1S/C24H18F4N2O4/c1-13(31)19-10-17-18(22(29-19)16-4-2-3-5-20(16)33-12-21(25)26)11-30(23(17)32)14-6-8-15(9-7-14)34-24(27)28/h2-10,21,24H,11-12H2,1H3
InChIKeyZNRMSZRDIUCDEE-UHFFFAOYSA-N
XLogP5.36
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155595348) is 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(=O)c1cc2c(c(-c3ccccc3OCC(F)F)n1)CN(c1ccc(OC(F)F)cc1)C2=O.
What is the InChIKey of 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is ZNRMSZRDIUCDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N2O4/c1-13(31)19-10-17-18(22(29-19)16-4-2-3-5-20(16)33-12-21(25)26)11-30(23(17)32)14-6-8-15(9-7-14)34-24(27)28/h2-10,21,24H,11-12H2,1H3.
What are the key properties of 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 474.41 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155595348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).