5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one

C26H20F2N2O4 — CID 58347161

About 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one

5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one (PubChem CID 58347161) has the molecular formula C26H20F2N2O4 and a molecular weight of 462.45 g/mol. Its IUPAC name is 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one
• PubChem CID: 58347161
• Molecular Formula: C26H20F2N2O4
• Molecular Weight: 462.45 g/mol
• Exact Mass: 462.14
• IUPAC Name: 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)CNC2=O
• InChI: InChI=1S/C26H20F2N2O4/c1-14-2-5-18(30-23(14)15-3-6-19-16(10-15)13-29-24(19)32)12-22(31)25(8-9-25)17-4-7-20-21(11-17)34-26(27,28)33-20/h2-7,10-11H,8-9,12-13H2,1H3,(H,29,32)
• InChIKey: GZXSBBJWVUYZLO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one (CID 58347161) is 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)CNC2=O.

What is the InChIKey of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one?

The InChIKey is GZXSBBJWVUYZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O4/c1-14-2-5-18(30-23(14)15-3-6-19-16(10-15)13-29-24(19)32)12-22(31)25(8-9-25)17-4-7-20-21(11-17)34-26(27,28)33-20/h2-7,10-11H,8-9,12-13H2,1H3,(H,29,32).

What are the key properties of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one?

5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one has a molecular weight of 462.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 58347161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).