3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine

C22H18Cl2FN3O2 — CID 90942213

About 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine

3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine (PubChem CID 90942213) has the molecular formula C22H18Cl2FN3O2 and a molecular weight of 446.31 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine.

Molecular Properties

• Compound Name: 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine
• PubChem CID: 90942213
• Molecular Formula: C22H18Cl2FN3O2
• Molecular Weight: 446.31 g/mol
• Exact Mass: 445.08
• IUPAC Name: 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine
• SMILES: NCc1cccc(-c2coc3c(OCCc4c(Cl)ccc(F)c4Cl)c(N)ncc23)c1
• InChI: InChI=1S/C22H18Cl2FN3O2/c23-17-4-5-18(25)19(24)14(17)6-7-29-21-20-15(10-28-22(21)27)16(11-30-20)13-3-1-2-12(8-13)9-26/h1-5,8,10-11H,6-7,9,26H2,(H2,27,28)
• InChIKey: KZPDGJODVJXDAL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 87.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.31
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine?

The IUPAC name of 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine (CID 90942213) is 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine.

What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine?

The canonical SMILES for 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine is NCc1cccc(-c2coc3c(OCCc4c(Cl)ccc(F)c4Cl)c(N)ncc23)c1.

What is the InChIKey of 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine?

The InChIKey is KZPDGJODVJXDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O2/c23-17-4-5-18(25)19(24)14(17)6-7-29-21-20-15(10-28-22(21)27)16(11-30-20)13-3-1-2-12(8-13)9-26/h1-5,8,10-11H,6-7,9,26H2,(H2,27,28).

What are the key properties of 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine?

3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine has a molecular weight of 446.31 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(aminomethyl)phenyl]-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 90942213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).