2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile

C28H22Cl3F2N5O4S — CID 177238849

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

2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile (PubChem CID 177238849) has the molecular formula C28H22Cl3F2N5O4S and a molecular weight of 668.94 g/mol. Its IUPAC name is 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile
• PubChem CID: 177238849
• Molecular Formula: C28H22Cl3F2N5O4S
• Molecular Weight: 668.94 g/mol
• Exact Mass: 667.04
• IUPAC Name: 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile
• SMILES: CCN1CCCN(c2cc3c(cc2O)C(C#N)N(C(=O)c2c(Sc4c(Cl)cccc4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O
• InChI: InChI=1S/C28H22Cl3F2N5O4S/c1-2-36-7-4-8-37(27(36)42)18-9-14-13-38(19(12-34)15(14)10-20(18)39)26(41)23-21(11-22(28(31,32)33)35-25(23)40)43-24-16(29)5-3-6-17(24)30/h3,5-6,9-11,19,39H,2,4,7-8,13H2,1H3,(H,35,40)
• InChIKey: JJYFXIORNHIWIO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 120.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.94
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile?

The IUPAC name of 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile (CID 177238849) is 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile.

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

The canonical SMILES for 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile is CCN1CCCN(c2cc3c(cc2O)C(C#N)N(C(=O)c2c(Sc4c(Cl)cccc4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O.

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

The InChIKey is JJYFXIORNHIWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3F2N5O4S/c1-2-36-7-4-8-37(27(36)42)18-9-14-13-38(19(12-34)15(14)10-20(18)39)26(41)23-21(11-22(28(31,32)33)35-25(23)40)43-24-16(29)5-3-6-17(24)30/h3,5-6,9-11,19,39H,2,4,7-8,13H2,1H3,(H,35,40).

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

2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile has a molecular weight of 668.94 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindole-1-carbonitrile is sourced from PubChem (CID 177238849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).