ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate

C30H34F2N6O5 — CID 135845378

About ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate

ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate (PubChem CID 135845378) has the molecular formula C30H34F2N6O5 and a molecular weight of 596.64 g/mol. Its IUPAC name is ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate
• PubChem CID: 135845378
• Molecular Formula: C30H34F2N6O5
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.26
• IUPAC Name: ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(CC)C(C)(C)C(=O)OCC)c2F)c1
• InChI: InChI=1S/C30H34F2N6O5/c1-6-38(30(3,4)29(40)41-7-2)24-22(31)27(42-19-10-8-9-18(15-19)26-35-13-14-37(26)5)36-28(23(24)32)43-21-16-17(25(33)34)11-12-20(21)39/h8-12,15-16,39H,6-7,13-14H2,1-5H3,(H3,33,34)
• InChIKey: GEJPPSMMQBGWCC-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 146.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate?

The IUPAC name of ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate (CID 135845378) is ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(CC)C(C)(C)C(=O)OCC)c2F)c1.

What is the InChIKey of ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate?

The InChIKey is GEJPPSMMQBGWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O5/c1-6-38(30(3,4)29(40)41-7-2)24-22(31)27(42-19-10-8-9-18(15-19)26-35-13-14-37(26)5)36-28(23(24)32)43-21-16-17(25(33)34)11-12-20(21)39/h8-12,15-16,39H,6-7,13-14H2,1-5H3,(H3,33,34).

What are the key properties of ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate?

ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate has a molecular weight of 596.64 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate is sourced from PubChem (CID 135845378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).