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

C22H23Cl2FN4O3 — CID 58608421

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 58608421) has the molecular formula C22H23Cl2FN4O3 and a molecular weight of 481.36 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 58608421
• Molecular Formula: C22H23Cl2FN4O3
• Molecular Weight: 481.36 g/mol
• Exact Mass: 480.11
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cnn(CC3COC(C)(C)O3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C22H23Cl2FN4O3/c1-12(19-16(23)4-5-17(25)20(19)24)31-18-6-13(7-27-21(18)26)14-8-28-29(9-14)10-15-11-30-22(2,3)32-15/h4-9,12,15H,10-11H2,1-3H3,(H2,26,27)
• InChIKey: HMQUJPQMTWQANL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.36
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine (CID 58608421) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine.

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

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cnn(CC3COC(C)(C)O3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is HMQUJPQMTWQANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN4O3/c1-12(19-16(23)4-5-17(25)20(19)24)31-18-6-13(7-27-21(18)26)14-8-28-29(9-14)10-15-11-30-22(2,3)32-15/h4-9,12,15H,10-11H2,1-3H3,(H2,26,27).

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 481.36 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 58608421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).