5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione

C25H21F5N2O4 — CID 155595445

About 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione

5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione (PubChem CID 155595445) has the molecular formula C25H21F5N2O4 and a molecular weight of 508.44 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione
• PubChem CID: 155595445
• Molecular Formula: C25H21F5N2O4
• Molecular Weight: 508.44 g/mol
• Exact Mass: 508.14
• IUPAC Name: 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione
• SMILES: CC(C)(O)c1ccc(N2Cc3c(cn(C(F)F)c(=O)c3-c3ccccc3OCC(F)(F)F)C2=O)cc1
• InChI: InChI=1S/C25H21F5N2O4/c1-24(2,35)14-7-9-15(10-8-14)31-11-17-18(21(31)33)12-32(23(26)27)22(34)20(17)16-5-3-4-6-19(16)36-13-25(28,29)30/h3-10,12,23,35H,11,13H2,1-2H3
• InChIKey: IYWCGCOBZDJBOB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.44
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione?

The IUPAC name of 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione (CID 155595445) is 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione.

What is the SMILES notation for 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione?

The canonical SMILES for 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione is CC(C)(O)c1ccc(N2Cc3c(cn(C(F)F)c(=O)c3-c3ccccc3OCC(F)(F)F)C2=O)cc1.

What is the InChIKey of 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione?

The InChIKey is IYWCGCOBZDJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N2O4/c1-24(2,35)14-7-9-15(10-8-14)31-11-17-18(21(31)33)12-32(23(26)27)22(34)20(17)16-5-3-4-6-19(16)36-13-25(28,29)30/h3-10,12,23,35H,11,13H2,1-2H3.

What are the key properties of 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione?

5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione has a molecular weight of 508.44 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione is sourced from PubChem (CID 155595445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).