[4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone

C26H27Cl2FN4O3 — CID 76618312

About [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone

[4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone (PubChem CID 76618312) has the molecular formula C26H27Cl2FN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone.

Molecular Properties

• Compound Name: [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone
• PubChem CID: 76618312
• Molecular Formula: C26H27Cl2FN4O3
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.14
• IUPAC Name: [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone
• SMILES: CC(Oc1c(N)ncc2c(C3=CCN(C(=O)C4CCCNC4)CC3)coc12)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H27Cl2FN4O3/c1-14(21-19(27)4-5-20(29)22(21)28)36-24-23-17(12-32-25(24)30)18(13-35-23)15-6-9-33(10-7-15)26(34)16-3-2-8-31-11-16/h4-6,12-14,16,31H,2-3,7-11H2,1H3,(H2,30,32)
• InChIKey: BOKTXFFIJGSZOV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 93.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	5.61
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 [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone?

The IUPAC name of [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone (CID 76618312) is [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone.

What is the SMILES notation for [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone?

The canonical SMILES for [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone is CC(Oc1c(N)ncc2c(C3=CCN(C(=O)C4CCCNC4)CC3)coc12)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone?

The InChIKey is BOKTXFFIJGSZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O3/c1-14(21-19(27)4-5-20(29)22(21)28)36-24-23-17(12-32-25(24)30)18(13-35-23)15-6-9-33(10-7-15)26(34)16-3-2-8-31-11-16/h4-6,12-14,16,31H,2-3,7-11H2,1H3,(H2,30,32).

What are the key properties of [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone?

[4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone has a molecular weight of 533.43 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-3-ylmethanone is sourced from PubChem (CID 76618312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).