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

C24H24Cl2FN3O — CID 174487822

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine (PubChem CID 174487822) has the molecular formula C24H24Cl2FN3O and a molecular weight of 460.38 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
• PubChem CID: 174487822
• Molecular Formula: C24H24Cl2FN3O
• Molecular Weight: 460.38 g/mol
• Exact Mass: 459.13
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C24H24Cl2FN3O/c1-15(22-19(25)8-9-20(27)23(22)26)31-21-12-18(13-29-24(21)28)17-6-4-16(5-7-17)14-30-10-2-3-11-30/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H2,28,29)
• InChIKey: UZYGKFJGKLEHMG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 51.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.38
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine (CID 174487822) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine.

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

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine is CC(Oc1cc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is UZYGKFJGKLEHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O/c1-15(22-19(25)8-9-20(27)23(22)26)31-21-12-18(13-29-24(21)28)17-6-4-16(5-7-17)14-30-10-2-3-11-30/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H2,28,29).

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine has a molecular weight of 460.38 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 174487822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).