methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate

C36H34F2N4O6 — CID 70085134

About methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate

methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate (PubChem CID 70085134) has the molecular formula C36H34F2N4O6 and a molecular weight of 656.69 g/mol. Its IUPAC name is methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate
• PubChem CID: 70085134
• Molecular Formula: C36H34F2N4O6
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.24
• IUPAC Name: methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate
• SMILES: COC(=O)C1(Oc2c(F)c(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3ccccc3C3NCCN3C)c2F)CCCC1
• InChI: InChI=1S/C36H34F2N4O6/c1-42-19-18-40-32(42)25-12-6-7-13-26(25)46-33-29(37)31(48-36(35(43)44-2)16-8-9-17-36)30(38)34(41-33)47-28-20-24(21-39)14-15-27(28)45-22-23-10-4-3-5-11-23/h3-7,10-15,20,32,40H,8-9,16-19,22H2,1-2H3
• InChIKey: PUYFEEQRLTXSHV-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 115.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate?

The IUPAC name of methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate (CID 70085134) is methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate.

What is the SMILES notation for methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate?

The canonical SMILES for methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate is COC(=O)C1(Oc2c(F)c(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3ccccc3C3NCCN3C)c2F)CCCC1.

What is the InChIKey of methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate?

The InChIKey is PUYFEEQRLTXSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N4O6/c1-42-19-18-40-32(42)25-12-6-7-13-26(25)46-33-29(37)31(48-36(35(43)44-2)16-8-9-17-36)30(38)34(41-33)47-28-20-24(21-39)14-15-27(28)45-22-23-10-4-3-5-11-23/h3-7,10-15,20,32,40H,8-9,16-19,22H2,1-2H3.

What are the key properties of methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate?

methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate has a molecular weight of 656.69 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 70085134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).