ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate

C27H24ClF4N5O7 — CID 170314789

About ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate

ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate (PubChem CID 170314789) has the molecular formula C27H24ClF4N5O7 and a molecular weight of 641.96 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate
• PubChem CID: 170314789
• Molecular Formula: C27H24ClF4N5O7
• Molecular Weight: 641.96 g/mol
• Exact Mass: 641.13
• IUPAC Name: ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate
• SMILES: CCOC(=O)CN(NC(=O)C(C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C27H24ClF4N5O7/c1-3-43-21(39)11-37(20(38)12-44-24-22(31)16(29)10-17(30)23(24)32)35-25(40)13(2)36-8-4-5-19(27(36)42)34-26(41)14-6-7-18(33)15(28)9-14/h4-10,13H,3,11-12,33H2,1-2H3,(H,34,41)(H,35,40)
• InChIKey: AFLIMIMYMMHPFK-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 162.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.96
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate (CID 170314789) is ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate is CCOC(=O)CN(NC(=O)C(C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate?

The InChIKey is AFLIMIMYMMHPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N5O7/c1-3-43-21(39)11-37(20(38)12-44-24-22(31)16(29)10-17(30)23(24)32)35-25(40)13(2)36-8-4-5-19(27(36)42)34-26(41)14-6-7-18(33)15(28)9-14/h4-10,13H,3,11-12,33H2,1-2H3,(H,34,41)(H,35,40).

What are the key properties of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate?

ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate has a molecular weight of 641.96 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate is sourced from PubChem (CID 170314789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).