3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid

C33H37N5O4 — CID 156540992

About 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156540992) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 156540992
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(Nc3cc(-c4cccc(CC(C)(C)C(=O)O)c4)ccn3)n2)C1
• InChI: InChI=1S/C33H37N5O4/c1-4-41-27-12-5-6-13-28(27)42-26-11-8-16-38(22-26)31-21-34-20-30(37-31)36-29-18-25(14-15-35-29)24-10-7-9-23(17-24)19-33(2,3)32(39)40/h5-7,9-10,12-15,17-18,20-21,26H,4,8,11,16,19,22H2,1-3H3,(H,39,40)(H,35,36,37)
• InChIKey: SQUQINPFAMFVGL-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (CID 156540992) is 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1ccccc1OC1CCCN(c2cncc(Nc3cc(-c4cccc(CC(C)(C)C(=O)O)c4)ccn3)n2)C1.

What is the InChIKey of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?

The InChIKey is SQUQINPFAMFVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-4-41-27-12-5-6-13-28(27)42-26-11-8-16-38(22-26)31-21-34-20-30(37-31)36-29-18-25(14-15-35-29)24-10-7-9-23(17-24)19-33(2,3)32(39)40/h5-7,9-10,12-15,17-18,20-21,26H,4,8,11,16,19,22H2,1-3H3,(H,39,40)(H,35,36,37).

What are the key properties of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?

3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 567.69 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-4-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156540992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).