tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate

C25H23ClF2N2O4 — CID 69418851

About tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate

tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 69418851) has the molecular formula C25H23ClF2N2O4 and a molecular weight of 488.92 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
• PubChem CID: 69418851
• Molecular Formula: C25H23ClF2N2O4
• Molecular Weight: 488.92 g/mol
• Exact Mass: 488.13
• IUPAC Name: tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
• SMILES: C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1F)c1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C25H23ClF2N2O4/c1-14(15-8-10-16(11-9-15)24(32)34-25(2,3)4)30-22(31)18-12-17(26)13-29-23(18)33-20-7-5-6-19(27)21(20)28/h5-14H,1-4H3,(H,30,31)/t14-/m0/s1
• InChIKey: NZJVUZSERXVQFV-AWEZNQCLSA-N
• XLogP: 6.25
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.92
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate?

The IUPAC name of tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate (CID 69418851) is tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate is C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1F)c1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate?

The InChIKey is NZJVUZSERXVQFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23ClF2N2O4/c1-14(15-8-10-16(11-9-15)24(32)34-25(2,3)4)30-22(31)18-12-17(26)13-29-23(18)33-20-7-5-6-19(27)21(20)28/h5-14H,1-4H3,(H,30,31)/t14-/m0/s1.

What are the key properties of tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate?

tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 488.92 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 69418851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).