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

C21H22Cl2FN5O — CID 72986690

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 72986690) has the molecular formula C21H22Cl2FN5O and a molecular weight of 450.35 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 72986690
• Molecular Formula: C21H22Cl2FN5O
• Molecular Weight: 450.35 g/mol
• Exact Mass: 449.12
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cnn(CC3CCCN3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)4-5-17(24)20(19)23)30-18-7-13(8-27-21(18)25)14-9-28-29(10-14)11-15-3-2-6-26-15/h4-5,7-10,12,15,26H,2-3,6,11H2,1H3,(H2,25,27)
• InChIKey: YPGBCMDDRBJGMJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 77.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.35
LogP ≤ 5	4.87
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-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine (CID 72986690) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine.

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

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cnn(CC3CCCN3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is YPGBCMDDRBJGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)4-5-17(24)20(19)23)30-18-7-13(8-27-21(18)25)14-9-28-29(10-14)11-15-3-2-6-26-15/h4-5,7-10,12,15,26H,2-3,6,11H2,1H3,(H2,25,27).

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 450.35 g/mol, XLogP of 4.87, 6 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-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 72986690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).