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

C24H25Cl3F2N2O5 — CID 177239605

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

ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239605) has the molecular formula C24H25Cl3F2N2O5 and a molecular weight of 565.83 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 177239605
• Molecular Formula: C24H25Cl3F2N2O5
• Molecular Weight: 565.83 g/mol
• Exact Mass: 564.08
• IUPAC Name: ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(Cc2c(Cl)ccc(C3CN(C(=O)OC(C)(C)C)C3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C24H25Cl3F2N2O5/c1-5-35-21(33)18-12(9-17(24(27,28)29)30-20(18)32)8-15-16(25)7-6-14(19(15)26)13-10-31(11-13)22(34)36-23(2,3)4/h6-7,9,13H,5,8,10-11H2,1-4H3,(H,30,32)
• InChIKey: AZORGPDYQXMWIY-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.83
LogP ≤ 5	6.07
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 ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate (CID 177239605) is ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Cc2c(Cl)ccc(C3CN(C(=O)OC(C)(C)C)C3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.

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

The InChIKey is AZORGPDYQXMWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3F2N2O5/c1-5-35-21(33)18-12(9-17(24(27,28)29)30-20(18)32)8-15-16(25)7-6-14(19(15)26)13-10-31(11-13)22(34)36-23(2,3)4/h6-7,9,13H,5,8,10-11H2,1-4H3,(H,30,32).

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

ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 565.83 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[chloro(difluoro)methyl]-4-[[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).