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

C24H26Cl2F2N2O5S — CID 177239323

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

ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239323) has the molecular formula C24H26Cl2F2N2O5S and a molecular weight of 563.45 g/mol. Its IUPAC name is ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 177239323
• Molecular Formula: C24H26Cl2F2N2O5S
• Molecular Weight: 563.45 g/mol
• Exact Mass: 562.09
• IUPAC Name: ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(Sc2c(Cl)ccc(C3CN(C(=O)OC(C)(C)C)C3)c2Cl)cc(C(C)(F)F)[nH]c1=O
• InChI: InChI=1S/C24H26Cl2F2N2O5S/c1-6-34-21(32)17-15(9-16(24(5,27)28)29-20(17)31)36-19-14(25)8-7-13(18(19)26)12-10-30(11-12)22(33)35-23(2,3)4/h7-9,12H,6,10-11H2,1-5H3,(H,29,31)
• InChIKey: XAMCSKHFEATLRJ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate (CID 177239323) is ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)ccc(C3CN(C(=O)OC(C)(C)C)C3)c2Cl)cc(C(C)(F)F)[nH]c1=O.

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

The InChIKey is XAMCSKHFEATLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F2N2O5S/c1-6-34-21(32)17-15(9-16(24(5,27)28)29-20(17)31)36-19-14(25)8-7-13(18(19)26)12-10-30(11-12)22(33)35-23(2,3)4/h7-9,12H,6,10-11H2,1-5H3,(H,29,31).

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

ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 563.45 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).