2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde

C28H23Cl2F2N3O4S — CID 177239097

About 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde

2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde (PubChem CID 177239097) has the molecular formula C28H23Cl2F2N3O4S and a molecular weight of 606.48 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde
• PubChem CID: 177239097
• Molecular Formula: C28H23Cl2F2N3O4S
• Molecular Weight: 606.48 g/mol
• Exact Mass: 605.08
• IUPAC Name: 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde
• SMILES: CC(F)(F)c1cc(Sc2c(Cl)cccc2Cl)c(C(=O)N2Cc3cc(C=O)c(N4CCCCC4=O)cc3C2)c(=O)[nH]1
• InChI: InChI=1S/C28H23Cl2F2N3O4S/c1-28(31,32)22-11-21(40-25-18(29)5-4-6-19(25)30)24(26(38)33-22)27(39)34-12-15-9-17(14-36)20(10-16(15)13-34)35-8-3-2-7-23(35)37/h4-6,9-11,14H,2-3,7-8,12-13H2,1H3,(H,33,38)
• InChIKey: JRNCCRTUSFSZER-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 90.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.48
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde?

The IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde (CID 177239097) is 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde.

What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde?

The canonical SMILES for 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde is CC(F)(F)c1cc(Sc2c(Cl)cccc2Cl)c(C(=O)N2Cc3cc(C=O)c(N4CCCCC4=O)cc3C2)c(=O)[nH]1.

What is the InChIKey of 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde?

The InChIKey is JRNCCRTUSFSZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O4S/c1-28(31,32)22-11-21(40-25-18(29)5-4-6-19(25)30)24(26(38)33-22)27(39)34-12-15-9-17(14-36)20(10-16(15)13-34)35-8-3-2-7-23(35)37/h4-6,9-11,14H,2-3,7-8,12-13H2,1H3,(H,33,38).

What are the key properties of 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde?

2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde has a molecular weight of 606.48 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde is sourced from PubChem (CID 177239097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).