tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate

C25H25ClF2N2O4 — CID 118978470

About tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate

tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate (PubChem CID 118978470) has the molecular formula C25H25ClF2N2O4 and a molecular weight of 490.93 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
• PubChem CID: 118978470
• Molecular Formula: C25H25ClF2N2O4
• Molecular Weight: 490.93 g/mol
• Exact Mass: 490.15
• IUPAC Name: tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
• SMILES: COc1cn(C(Cc2ccccn2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(F)F
• InChI: InChI=1S/C25H25ClF2N2O4/c1-25(2,3)34-24(32)20(12-16-7-5-6-10-29-16)30-14-21(33-4)19(13-22(30)31)18-11-15(26)8-9-17(18)23(27)28/h5-11,13-14,20,23H,12H2,1-4H3
• InChIKey: IEYMPOFAPGSIRI-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.93
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?

The IUPAC name of tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate (CID 118978470) is tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate.

What is the SMILES notation for tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?

The canonical SMILES for tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate is COc1cn(C(Cc2ccccn2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(F)F.

What is the InChIKey of tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?

The InChIKey is IEYMPOFAPGSIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2O4/c1-25(2,3)34-24(32)20(12-16-7-5-6-10-29-16)30-14-21(33-4)19(13-22(30)31)18-11-15(26)8-9-17(18)23(27)28/h5-11,13-14,20,23H,12H2,1-4H3.

What are the key properties of tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?

tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate has a molecular weight of 490.93 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 118978470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).