2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile

C27H19Cl3F2N4O4S — CID 177238561

About 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile

2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238561) has the molecular formula C27H19Cl3F2N4O4S and a molecular weight of 639.90 g/mol. Its IUPAC name is 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
• PubChem CID: 177238561
• Molecular Formula: C27H19Cl3F2N4O4S
• Molecular Weight: 639.90 g/mol
• Exact Mass: 638.02
• IUPAC Name: 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
• SMILES: N#CC[C@@H]1c2ccc(N3CCCOC3=O)cc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C27H19Cl3F2N4O4S/c28-17-3-1-4-18(29)23(17)41-20-12-21(27(30,31)32)34-24(37)22(20)25(38)36-13-14-11-15(35-9-2-10-40-26(35)39)5-6-16(14)19(36)7-8-33/h1,3-6,11-12,19H,2,7,9-10,13H2,(H,34,37)/t19-/m1/s1
• InChIKey: SATHYVSYXYHBAK-LJQANCHMSA-N
• XLogP: 7.08
• TPSA: 106.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.90
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
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-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?

The IUPAC name of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238561) is 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.

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

The canonical SMILES for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is N#CC[C@@H]1c2ccc(N3CCCOC3=O)cc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.

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

The InChIKey is SATHYVSYXYHBAK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H19Cl3F2N4O4S/c28-17-3-1-4-18(29)23(17)41-20-12-21(27(30,31)32)34-24(37)22(20)25(38)36-13-14-11-15(35-9-2-10-40-26(35)39)5-6-16(14)19(36)7-8-33/h1,3-6,11-12,19H,2,7,9-10,13H2,(H,34,37)/t19-/m1/s1.

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

2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 639.90 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).