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

C21H19Cl2F4N5O — CID 78161059

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 78161059) has the molecular formula C21H19Cl2F4N5O and a molecular weight of 504.32 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 78161059
• Molecular Formula: C21H19Cl2F4N5O
• Molecular Weight: 504.32 g/mol
• Exact Mass: 503.09
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cnn(C3C(F)CNCC3(F)F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C21H19Cl2F4N5O/c1-10(17-13(22)2-3-14(24)18(17)23)33-16-4-11(5-30-20(16)28)12-6-31-32(8-12)19-15(25)7-29-9-21(19,26)27/h2-6,8,10,15,19,29H,7,9H2,1H3,(H2,28,30)
• InChIKey: OXXFAAGGLKEDAX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 77.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.32
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 78161059) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.

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

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cnn(C3C(F)CNCC3(F)F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is OXXFAAGGLKEDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F4N5O/c1-10(17-13(22)2-3-14(24)18(17)23)33-16-4-11(5-30-20(16)28)12-6-31-32(8-12)19-15(25)7-29-9-21(19,26)27/h2-6,8,10,15,19,29H,7,9H2,1H3,(H2,28,30).

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 504.32 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 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-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 78161059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).