ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate

C36H32F2N6O6 — CID 21198444

About ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate

ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate (PubChem CID 21198444) has the molecular formula C36H32F2N6O6 and a molecular weight of 682.68 g/mol. Its IUPAC name is ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate
• PubChem CID: 21198444
• Molecular Formula: C36H32F2N6O6
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.24
• IUPAC Name: ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate
• SMILES: CCOC(=O)C(CC(N)=O)N(C)c1c(F)c(Oc2cccc(-c3nccn3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
• InChI: InChI=1S/C36H32F2N6O6/c1-4-47-36(46)26(19-29(40)45)44(3)32-30(37)34(49-25-12-8-11-24(18-25)33-41-15-16-43(33)2)42-35(31(32)38)50-28-17-23(20-39)13-14-27(28)48-21-22-9-6-5-7-10-22/h5-18,26H,4,19,21H2,1-3H3,(H2,40,45)
• InChIKey: XGQMZNKWPOAIFO-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 154.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate?

The IUPAC name of ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate (CID 21198444) is ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate is CCOC(=O)C(CC(N)=O)N(C)c1c(F)c(Oc2cccc(-c3nccn3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F.

What is the InChIKey of ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate?

The InChIKey is XGQMZNKWPOAIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N6O6/c1-4-47-36(46)26(19-29(40)45)44(3)32-30(37)34(49-25-12-8-11-24(18-25)33-41-15-16-43(33)2)42-35(31(32)38)50-28-17-23(20-39)13-14-27(28)48-21-22-9-6-5-7-10-22/h5-18,26H,4,19,21H2,1-3H3,(H2,40,45).

What are the key properties of ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate?

ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate has a molecular weight of 682.68 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 21198444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).