[3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C28H27Cl2FN4O4 — CID 76618412

About [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 76618412) has the molecular formula C28H27Cl2FN4O4 and a molecular weight of 573.45 g/mol. Its IUPAC name is [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
• PubChem CID: 76618412
• Molecular Formula: C28H27Cl2FN4O4
• Molecular Weight: 573.45 g/mol
• Exact Mass: 572.14
• IUPAC Name: [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
• SMILES: CC(Oc1c(N)ncc2c(-c3cccc(C(=O)N4CCN(CCO)CC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C28H27Cl2FN4O4/c1-16(23-21(29)5-6-22(31)24(23)30)39-26-25-19(14-33-27(26)32)20(15-38-25)17-3-2-4-18(13-17)28(37)35-9-7-34(8-10-35)11-12-36/h2-6,13-16,36H,7-12H2,1H3,(H2,32,33)
• InChIKey: HRRZEVVWJYJORW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 105.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.45
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 76618412) is [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CC(Oc1c(N)ncc2c(-c3cccc(C(=O)N4CCN(CCO)CC4)c3)coc12)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

The InChIKey is HRRZEVVWJYJORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN4O4/c1-16(23-21(29)5-6-22(31)24(23)30)39-26-25-19(14-33-27(26)32)20(15-38-25)17-3-2-4-18(13-17)28(37)35-9-7-34(8-10-35)11-12-36/h2-6,13-16,36H,7-12H2,1H3,(H2,32,33).

What are the key properties of [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

[3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 573.45 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 76618412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).