8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C27H23F5N4O3 — CID 178067499

About 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067499) has the molecular formula C27H23F5N4O3 and a molecular weight of 546.50 g/mol. Its IUPAC name is 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 178067499
• Molecular Formula: C27H23F5N4O3
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.17
• IUPAC Name: 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
• SMILES: O=C1c2c(cc(-c3coc4cc(-c5cnn(C6CCNC6)c5)ccc34)cc2OC(F)F)CCN1CC(F)(F)F
• InChI: InChI=1S/C27H23F5N4O3/c28-26(29)39-23-9-17(7-16-4-6-35(14-27(30,31)32)25(37)24(16)23)21-13-38-22-8-15(1-2-20(21)22)18-10-34-36(12-18)19-3-5-33-11-19/h1-2,7-10,12-13,19,26,33H,3-6,11,14H2
• InChIKey: CGUXKCIQECRIPZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 178067499) is 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2c(cc(-c3coc4cc(-c5cnn(C6CCNC6)c5)ccc34)cc2OC(F)F)CCN1CC(F)(F)F.

What is the InChIKey of 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?

The InChIKey is CGUXKCIQECRIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O3/c28-26(29)39-23-9-17(7-16-4-6-35(14-27(30,31)32)25(37)24(16)23)21-13-38-22-8-15(1-2-20(21)22)18-10-34-36(12-18)19-3-5-33-11-19/h1-2,7-10,12-13,19,26,33H,3-6,11,14H2.

What are the key properties of 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?

8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 546.50 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(difluoromethoxy)-6-[6-(1-pyrrolidin-3-ylpyrazol-4-yl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).