3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine

C22H21Cl2FN4O2 — CID 78168555

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 78168555) has the molecular formula C22H21Cl2FN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 78168555
• Molecular Formula: C22H21Cl2FN4O2
• Molecular Weight: 463.34 g/mol
• Exact Mass: 462.10
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cnn(C3COC4(CC4)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C22H21Cl2FN4O2/c1-12(19-16(23)2-3-17(25)20(19)24)31-18-6-13(8-27-21(18)26)14-9-28-29(10-14)15-7-22(4-5-22)30-11-15/h2-3,6,8-10,12,15H,4-5,7,11H2,1H3,(H2,26,27)
• InChIKey: OXHOZAZJYGQZEU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.34
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine (CID 78168555) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine.

What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine?

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cnn(C3COC4(CC4)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine?

The InChIKey is OXHOZAZJYGQZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O2/c1-12(19-16(23)2-3-17(25)20(19)24)31-18-6-13(8-27-21(18)26)14-9-28-29(10-14)15-7-22(4-5-22)30-11-15/h2-3,6,8-10,12,15H,4-5,7,11H2,1H3,(H2,26,27).

What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine?

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 463.34 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 78168555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).