ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate

C25H33Cl2FN4O6 — CID 173115023

About ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate

ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate (PubChem CID 173115023) has the molecular formula C25H33Cl2FN4O6 and a molecular weight of 575.47 g/mol. Its IUPAC name is ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate
• PubChem CID: 173115023
• Molecular Formula: C25H33Cl2FN4O6
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.18
• IUPAC Name: ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate
• SMILES: CCOC(=O)C(C)NC(Nc1nc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1F)NC(C)C(=O)OCC
• InChI: InChI=1S/C25H33Cl2FN4O6/c1-7-36-23(34)13(5)29-25(30-14(6)24(35)37-8-2)32-22-19(28)18(26)20(21(27)31-22)38-15-9-10-17(33)16(11-15)12(3)4/h9-14,25,29-30,33H,7-8H2,1-6H3,(H,31,32)
• InChIKey: FXJOFSXEFDHZGK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 131.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate?

The IUPAC name of ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate (CID 173115023) is ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate.

What is the SMILES notation for ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate?

The canonical SMILES for ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate is CCOC(=O)C(C)NC(Nc1nc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1F)NC(C)C(=O)OCC.

What is the InChIKey of ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate?

The InChIKey is FXJOFSXEFDHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2FN4O6/c1-7-36-23(34)13(5)29-25(30-14(6)24(35)37-8-2)32-22-19(28)18(26)20(21(27)31-22)38-15-9-10-17(33)16(11-15)12(3)4/h9-14,25,29-30,33H,7-8H2,1-6H3,(H,31,32).

What are the key properties of ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate?

ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate has a molecular weight of 575.47 g/mol, XLogP of 4.93, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate is sourced from PubChem (CID 173115023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).