5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one

C22H28F2N3O4+ — CID 163938201

About 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one

5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one (PubChem CID 163938201) has the molecular formula C22H28F2N3O4+ and a molecular weight of 436.48 g/mol. Its IUPAC name is 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
• PubChem CID: 163938201
• Molecular Formula: C22H28F2N3O4+
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.20
• IUPAC Name: 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
• SMILES: CCN(CC(F)F)C1CCCC1Oc1ccc2c(c1)CN(C1CCC(=O)[NH+]=C1O)C2=O
• InChI: InChI=1S/C22H27F2N3O4/c1-2-26(12-19(23)24)16-4-3-5-18(16)31-14-6-7-15-13(10-14)11-27(22(15)30)17-8-9-20(28)25-21(17)29/h6-7,10,16-19H,2-5,8-9,11-12H2,1H3,(H,25,28,29)/p+1
• InChIKey: ROQOCEVBDTUQSN-UHFFFAOYSA-O
• XLogP: 1.26
• TPSA: 84.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one (CID 163938201) is 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one is CCN(CC(F)F)C1CCCC1Oc1ccc2c(c1)CN(C1CCC(=O)[NH+]=C1O)C2=O.

What is the InChIKey of 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

The InChIKey is ROQOCEVBDTUQSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27F2N3O4/c1-2-26(12-19(23)24)16-4-3-5-18(16)31-14-6-7-15-13(10-14)11-27(22(15)30)17-8-9-20(28)25-21(17)29/h6-7,10,16-19H,2-5,8-9,11-12H2,1H3,(H,25,28,29)/p+1.

What are the key properties of 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one has a molecular weight of 436.48 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 163938201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).