ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate

C30H30F2N6O6 — CID 152779558

IUPACethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)c3)c(F)c(OC3CCN(C(=O)OCC)C3C)c2F)c1
InChIInChI=1S/C30H30F2N6O6/c1-4-41-30(40)38-12-10-21(16(38)2)43-25-23(31)28(42-19-7-5-6-18(14-19)27-35-11-13-37(27)3)36-29(24(25)32)44-22-15-17(26(33)34)8-9-20(22)39/h5-9,11,13-16,21,39H,4,10,12H2,1-3H3,(H3,33,34)
InChIKeyKFAATRCDMCJOOU-UHFFFAOYSA-N
MW608.60 g/mol
LogP5.33
Rot. Bonds9

About ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate

ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate (PubChem CID 152779558) has the molecular formula C30H30F2N6O6 and a molecular weight of 608.60 g/mol. Its IUPAC name is ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate
PubChem CID152779558
Molecular FormulaC30H30F2N6O6
Molecular Weight608.60 g/mol
Exact Mass608.22
IUPAC Nameethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)c3)c(F)c(OC3CCN(C(=O)OCC)C3C)c2F)c1
InChIInChI=1S/C30H30F2N6O6/c1-4-41-30(40)38-12-10-21(16(38)2)43-25-23(31)28(42-19-7-5-6-18(14-19)27-35-11-13-37(27)3)36-29(24(25)32)44-22-15-17(26(33)34)8-9-20(22)39/h5-9,11,13-16,21,39H,4,10,12H2,1-3H3,(H3,33,34)
InChIKeyKFAATRCDMCJOOU-UHFFFAOYSA-N
XLogP5.33
TPSA158.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate (CID 152779558) is ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)c3)c(F)c(OC3CCN(C(=O)OCC)C3C)c2F)c1.
What is the InChIKey of ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is KFAATRCDMCJOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O6/c1-4-41-30(40)38-12-10-21(16(38)2)43-25-23(31)28(42-19-7-5-6-18(14-19)27-35-11-13-37(27)3)36-29(24(25)32)44-22-15-17(26(33)34)8-9-20(22)39/h5-9,11,13-16,21,39H,4,10,12H2,1-3H3,(H3,33,34).
What are the key properties of ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate?
ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 608.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 152779558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).