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

C24H22F2N2O3 — CID 163405361

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

4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405361) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 163405361
• Molecular Formula: C24H22F2N2O3
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.16
• IUPAC Name: 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccccc3OCC(F)F)C2=O)cc1
• InChI: InChI=1S/C24H22F2N2O3/c1-24(2,30)15-7-9-16(10-8-15)28-13-19-17(23(28)29)11-12-27-22(19)18-5-3-4-6-20(18)31-14-21(25)26/h3-12,21,30H,13-14H2,1-2H3
• InChIKey: WXGMKOFTPHNYIH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.45
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405361) is 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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]-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]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccccc3OCC(F)F)C2=O)cc1.

What is the InChIKey of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is WXGMKOFTPHNYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c1-24(2,30)15-7-9-16(10-8-15)28-13-19-17(23(28)29)11-12-27-22(19)18-5-3-4-6-20(18)31-14-21(25)26/h3-12,21,30H,13-14H2,1-2H3.

What are the key properties of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 424.45 g/mol, XLogP of 4.78, 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]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).