1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one

C23H19Cl2F4N3O4 — CID 76618319

About 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one

1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one (PubChem CID 76618319) has the molecular formula C23H19Cl2F4N3O4 and a molecular weight of 548.32 g/mol. Its IUPAC name is 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one
• PubChem CID: 76618319
• Molecular Formula: C23H19Cl2F4N3O4
• Molecular Weight: 548.32 g/mol
• Exact Mass: 547.07
• IUPAC Name: 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one
• SMILES: CC(Oc1c(N)ncc2c(C3=CCN(C(=O)C(O)C(F)(F)F)CC3)coc12)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C23H19Cl2F4N3O4/c1-10(16-14(24)2-3-15(26)17(16)25)36-19-18-12(8-31-21(19)30)13(9-35-18)11-4-6-32(7-5-11)22(34)20(33)23(27,28)29/h2-4,8-10,20,33H,5-7H2,1H3,(H2,30,31)
• InChIKey: JBLRXTGRXRVJGN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 101.82 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	548.32
LogP ≤ 5	5.53
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 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one?

The IUPAC name of 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one (CID 76618319) is 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one.

What is the SMILES notation for 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one?

The canonical SMILES for 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one is CC(Oc1c(N)ncc2c(C3=CCN(C(=O)C(O)C(F)(F)F)CC3)coc12)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one?

The InChIKey is JBLRXTGRXRVJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F4N3O4/c1-10(16-14(24)2-3-15(26)17(16)25)36-19-18-12(8-31-21(19)30)13(9-35-18)11-4-6-32(7-5-11)22(34)20(33)23(27,28)29/h2-4,8-10,20,33H,5-7H2,1H3,(H2,30,31).

What are the key properties of 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one?

1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one has a molecular weight of 548.32 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-3,3,3-trifluoro-2-hydroxypropan-1-one is sourced from PubChem (CID 76618319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).