1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one

C28H22Cl3F5N4O4S — CID 177238996

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one (PubChem CID 177238996) has the molecular formula C28H22Cl3F5N4O4S and a molecular weight of 711.92 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one
• PubChem CID: 177238996
• Molecular Formula: C28H22Cl3F5N4O4S
• Molecular Weight: 711.92 g/mol
• Exact Mass: 710.03
• IUPAC Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one
• SMILES: COc1c(N2CCCN(CC(F)F)C2=O)cc2c(c1F)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
• InChI: InChI=1S/C28H22Cl3F5N4O4S/c1-44-23-17(40-7-3-6-38(27(40)43)12-20(32)33)8-13-10-39(11-14(13)22(23)34)26(42)21-18(9-19(28(31,35)36)37-25(21)41)45-24-15(29)4-2-5-16(24)30/h2,4-5,8-9,20H,3,6-7,10-12H2,1H3,(H,37,41)
• InChIKey: NXADJFUSVYUCKZ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.92
LogP ≤ 5	7.32
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 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one?

The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one (CID 177238996) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one.

What is the SMILES notation for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one?

The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one is COc1c(N2CCCN(CC(F)F)C2=O)cc2c(c1F)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.

What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one?

The InChIKey is NXADJFUSVYUCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3F5N4O4S/c1-44-23-17(40-7-3-6-38(27(40)43)12-20(32)33)8-13-10-39(11-14(13)22(23)34)26(42)21-18(9-19(28(31,35)36)37-25(21)41)45-24-15(29)4-2-5-16(24)30/h2,4-5,8-9,20H,3,6-7,10-12H2,1H3,(H,37,41).

What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one?

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one has a molecular weight of 711.92 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 177238996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).