5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole

C22H23Cl2FN6O — CID 158758569

About 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole

5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 158758569) has the molecular formula C22H23Cl2FN6O and a molecular weight of 477.37 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole
• PubChem CID: 158758569
• Molecular Formula: C22H23Cl2FN6O
• Molecular Weight: 477.37 g/mol
• Exact Mass: 476.13
• IUPAC Name: 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole
• SMILES: C[C@H](c1c(Cl)ccc(F)c1Cl)N1CCCc2nnc(-c3nc(C4CCNCC4)no3)cc21
• InChI: InChI=1S/C22H23Cl2FN6O/c1-12(19-14(23)4-5-15(25)20(19)24)31-10-2-3-16-18(31)11-17(29-28-16)22-27-21(30-32-22)13-6-8-26-9-7-13/h4-5,11-13,26H,2-3,6-10H2,1H3/t12-/m1/s1
• InChIKey: USMBKMAGJUZNCD-GFCCVEGCSA-N
• XLogP: 4.95
• TPSA: 79.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
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 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole (CID 158758569) is 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole is C[C@H](c1c(Cl)ccc(F)c1Cl)N1CCCc2nnc(-c3nc(C4CCNCC4)no3)cc21.

What is the InChIKey of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole?

The InChIKey is USMBKMAGJUZNCD-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23Cl2FN6O/c1-12(19-14(23)4-5-15(25)20(19)24)31-10-2-3-16-18(31)11-17(29-28-16)22-27-21(30-32-22)13-6-8-26-9-7-13/h4-5,11-13,26H,2-3,6-10H2,1H3/t12-/m1/s1.

What are the key properties of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole?

5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 477.37 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 158758569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).