2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid

C26H24FN5O5 — CID 135333115

About 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid

2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid (PubChem CID 135333115) has the molecular formula C26H24FN5O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
• PubChem CID: 135333115
• Molecular Formula: C26H24FN5O5
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cc(-c2cc(NCCn3c(C#N)cc4cccc(OCF)c43)ncn2)ccc1OCC(=O)O
• InChI: InChI=1S/C26H24FN5O5/c1-2-35-23-11-17(6-7-21(23)36-14-25(33)34)20-12-24(31-16-30-20)29-8-9-32-19(13-28)10-18-4-3-5-22(26(18)32)37-15-27/h3-7,10-12,16H,2,8-9,14-15H2,1H3,(H,33,34)(H,29,30,31)
• InChIKey: MRCNVXCTQHSLPF-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 131.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid (CID 135333115) is 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(-c2cc(NCCn3c(C#N)cc4cccc(OCF)c43)ncn2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid?

The InChIKey is MRCNVXCTQHSLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5/c1-2-35-23-11-17(6-7-21(23)36-14-25(33)34)20-12-24(31-16-30-20)29-8-9-32-19(13-28)10-18-4-3-5-22(26(18)32)37-15-27/h3-7,10-12,16H,2,8-9,14-15H2,1H3,(H,33,34)(H,29,30,31).

What are the key properties of 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid?

2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 505.51 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 135333115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).