[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate

C22H23Cl2FN6O3 — CID 87262498

About [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate

[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate (PubChem CID 87262498) has the molecular formula C22H23Cl2FN6O3 and a molecular weight of 509.37 g/mol. Its IUPAC name is [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate.

Molecular Properties

• Compound Name: [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate
• PubChem CID: 87262498
• Molecular Formula: C22H23Cl2FN6O3
• Molecular Weight: 509.37 g/mol
• Exact Mass: 508.12
• IUPAC Name: [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate
• SMILES: CC(=O)ONc1ncc(-c2cnn(C3CCNCC3)c2)nc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C22H23Cl2FN6O3/c1-12(19-16(23)3-4-17(25)20(19)24)33-22-21(30-34-13(2)32)27-10-18(29-22)14-9-28-31(11-14)15-5-7-26-8-6-15/h3-4,9-12,15,26H,5-8H2,1-2H3,(H,27,30)/t12-/m1/s1
• InChIKey: ZMELUGGTUGPWHR-GFCCVEGCSA-N
• XLogP: 4.74
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.37
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate?

The IUPAC name of [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate (CID 87262498) is [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate.

What is the SMILES notation for [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate?

The canonical SMILES for [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate is CC(=O)ONc1ncc(-c2cnn(C3CCNCC3)c2)nc1O[C@H](C)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate?

The InChIKey is ZMELUGGTUGPWHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23Cl2FN6O3/c1-12(19-16(23)3-4-17(25)20(19)24)33-22-21(30-34-13(2)32)27-10-18(29-22)14-9-28-31(11-14)15-5-7-26-8-6-15/h3-4,9-12,15,26H,5-8H2,1-2H3,(H,27,30)/t12-/m1/s1.

What are the key properties of [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate?

[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate has a molecular weight of 509.37 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate is sourced from PubChem (CID 87262498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).