6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

C21H19Cl3F2N2O5S — CID 177238869

About 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238869) has the molecular formula C21H19Cl3F2N2O5S and a molecular weight of 555.81 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 177238869
• Molecular Formula: C21H19Cl3F2N2O5S
• Molecular Weight: 555.81 g/mol
• Exact Mass: 554.00
• IUPAC Name: 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(c2ccc(Cl)c(Sc3cc(C(F)(F)Cl)[nH]c(=O)c3C(=O)O)c2Cl)C1
• InChI: InChI=1S/C21H19Cl3F2N2O5S/c1-20(2,3)33-19(32)28-7-9(8-28)10-4-5-11(22)16(15(10)23)34-12-6-13(21(24,25)26)27-17(29)14(12)18(30)31/h4-6,9H,7-8H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: DOEAGUBRFJPLGX-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 99.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.81
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238869) is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(c2ccc(Cl)c(Sc3cc(C(F)(F)Cl)[nH]c(=O)c3C(=O)O)c2Cl)C1.

What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is DOEAGUBRFJPLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3F2N2O5S/c1-20(2,3)33-19(32)28-7-9(8-28)10-4-5-11(22)16(15(10)23)34-12-6-13(21(24,25)26)27-17(29)14(12)18(30)31/h4-6,9H,7-8H2,1-3H3,(H,27,29)(H,30,31).

What are the key properties of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 555.81 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).