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

C22H20Cl2FN5O2 — CID 11655871

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 11655871) has the molecular formula C22H20Cl2FN5O2 and a molecular weight of 476.34 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 11655871
• Molecular Formula: C22H20Cl2FN5O2
• Molecular Weight: 476.34 g/mol
• Exact Mass: 475.10
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine
• SMILES: Cc1noc(C)c1Cn1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cn1
• InChI: InChI=1S/C22H20Cl2FN5O2/c1-11-16(12(2)32-29-11)10-30-9-15(8-28-30)14-6-19(22(26)27-7-14)31-13(3)20-17(23)4-5-18(25)21(20)24/h4-9,13H,10H2,1-3H3,(H2,26,27)
• InChIKey: WEYFIMGLLUAZAK-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 91.99 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	476.34
LogP ≤ 5	5.77
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine (CID 11655871) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine?

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine is Cc1noc(C)c1Cn1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cn1.

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

The InChIKey is WEYFIMGLLUAZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O2/c1-11-16(12(2)32-29-11)10-30-9-15(8-28-30)14-6-19(22(26)27-7-14)31-13(3)20-17(23)4-5-18(25)21(20)24/h4-9,13H,10H2,1-3H3,(H2,26,27).

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 476.34 g/mol, XLogP of 5.77, 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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 11655871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).