1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid

C28H34N6O4 — CID 156540886

About 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid

1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 156540886) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 156540886
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: CCOc1ccccc1O[C@@H]1CCCN(c2cncc(Nc3cccc(N4CCC(C)(C(=O)O)C4)n3)n2)C1
• InChI: InChI=1S/C28H34N6O4/c1-3-37-21-9-4-5-10-22(21)38-20-8-7-14-33(18-20)26-17-29-16-24(32-26)30-23-11-6-12-25(31-23)34-15-13-28(2,19-34)27(35)36/h4-6,9-12,16-17,20H,3,7-8,13-15,18-19H2,1-2H3,(H,35,36)(H,30,31,32)/t20-,28?/m1/s1
• InChIKey: YKHGWRMXVIJPGZ-HFLPEKOISA-N
• XLogP: 4.36
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid (CID 156540886) is 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(Nc3cccc(N4CCC(C)(C(=O)O)C4)n3)n2)C1.

What is the InChIKey of 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?

The InChIKey is YKHGWRMXVIJPGZ-HFLPEKOISA-N. The full InChI is InChI=1S/C28H34N6O4/c1-3-37-21-9-4-5-10-22(21)38-20-8-7-14-33(18-20)26-17-29-16-24(32-26)30-23-11-6-12-25(31-23)34-15-13-28(2,19-34)27(35)36/h4-6,9-12,16-17,20H,3,7-8,13-15,18-19H2,1-2H3,(H,35,36)(H,30,31,32)/t20-,28?/m1/s1.

What are the key properties of 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?

1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 518.62 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 156540886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).