6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one

C26H20Cl3F2N3O4S — CID 177239396

About 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one

6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one (PubChem CID 177239396) has the molecular formula C26H20Cl3F2N3O4S and a molecular weight of 614.89 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one
• PubChem CID: 177239396
• Molecular Formula: C26H20Cl3F2N3O4S
• Molecular Weight: 614.89 g/mol
• Exact Mass: 613.02
• IUPAC Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one
• SMILES: COc1cc2c(cc1N1CCCC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
• InChI: InChI=1S/C26H20Cl3F2N3O4S/c1-38-18-9-14-12-33(11-13(14)8-17(18)34-7-3-6-21(34)35)25(37)22-19(10-20(26(29,30)31)32-24(22)36)39-23-15(27)4-2-5-16(23)28/h2,4-5,8-10H,3,6-7,11-12H2,1H3,(H,32,36)
• InChIKey: XOYUDLGKHHPVJR-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.89
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one?

The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one (CID 177239396) is 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one.

What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one?

The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one is COc1cc2c(cc1N1CCCC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.

What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one?

The InChIKey is XOYUDLGKHHPVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3F2N3O4S/c1-38-18-9-14-12-33(11-13(14)8-17(18)34-7-3-6-21(34)35)25(37)22-19(10-20(26(29,30)31)32-24(22)36)39-23-15(27)4-2-5-16(23)28/h2,4-5,8-10H,3,6-7,11-12H2,1H3,(H,32,36).

What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one?

6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one has a molecular weight of 614.89 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 177239396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).