3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine

C23H23Cl2FN4O2 — CID 78168643

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 78168643) has the molecular formula C23H23Cl2FN4O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 78168643
• Molecular Formula: C23H23Cl2FN4O2
• Molecular Weight: 477.37 g/mol
• Exact Mass: 476.12
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cnn(C3CCOC4(CC4)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C23H23Cl2FN4O2/c1-13(20-17(24)2-3-18(26)21(20)25)32-19-8-14(10-28-22(19)27)15-11-29-30(12-15)16-4-7-31-23(9-16)5-6-23/h2-3,8,10-13,16H,4-7,9H2,1H3,(H2,27,28)
• InChIKey: BFJKKSBGJJVGRM-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	6.00
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[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine (CID 78168643) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-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[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine?

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cnn(C3CCOC4(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[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine?

The InChIKey is BFJKKSBGJJVGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2/c1-13(20-17(24)2-3-18(26)21(20)25)32-19-8-14(10-28-22(19)27)15-11-29-30(12-15)16-4-7-31-23(9-16)5-6-23/h2-3,8,10-13,16H,4-7,9H2,1H3,(H2,27,28).

What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine?

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 477.37 g/mol, XLogP of 6.00, 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[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 78168643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).