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

C27H20Cl3F2N3O4S — CID 177238493

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

2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde (PubChem CID 177238493) has the molecular formula C27H20Cl3F2N3O4S and a molecular weight of 626.90 g/mol. Its IUPAC name is 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde
• PubChem CID: 177238493
• Molecular Formula: C27H20Cl3F2N3O4S
• Molecular Weight: 626.90 g/mol
• Exact Mass: 625.02
• IUPAC Name: 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde
• SMILES: O=Cc1cc2c(cc1N1CCCCC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
• InChI: InChI=1S/C27H20Cl3F2N3O4S/c28-17-4-3-5-18(29)24(17)40-20-10-21(27(30,31)32)33-25(38)23(20)26(39)34-11-14-8-16(13-36)19(9-15(14)12-34)35-7-2-1-6-22(35)37/h3-5,8-10,13H,1-2,6-7,11-12H2,(H,33,38)
• InChIKey: DXERLOWLIMAHBW-UHFFFAOYSA-N
• XLogP: 6.61
• 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	626.90
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde (CID 177238493) is 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde.

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

The canonical SMILES for 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde is O=Cc1cc2c(cc1N1CCCCC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.

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

The InChIKey is DXERLOWLIMAHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3F2N3O4S/c28-17-4-3-5-18(29)24(17)40-20-10-21(27(30,31)32)33-25(38)23(20)26(39)34-11-14-8-16(13-36)19(9-15(14)12-34)35-7-2-1-6-22(35)37/h3-5,8-10,13H,1-2,6-7,11-12H2,(H,33,38).

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

2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde has a molecular weight of 626.90 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde is sourced from PubChem (CID 177238493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).