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

C21H21Cl2FN6O — CID 158077046

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

2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole (PubChem CID 158077046) has the molecular formula C21H21Cl2FN6O and a molecular weight of 463.34 g/mol. Its IUPAC name is 2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
• PubChem CID: 158077046
• Molecular Formula: C21H21Cl2FN6O
• Molecular Weight: 463.34 g/mol
• Exact Mass: 462.11
• IUPAC Name: 2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
• SMILES: Fc1ccc(Cl)c(CN2CCCc3nnc(-c4nnc(C5CCNCC5)o4)cc32)c1Cl
• InChI: InChI=1S/C21H21Cl2FN6O/c22-14-3-4-15(24)19(23)13(14)11-30-9-1-2-16-18(30)10-17(27-26-16)21-29-28-20(31-21)12-5-7-25-8-6-12/h3-4,10,12,25H,1-2,5-9,11H2
• InChIKey: FMMPHHDFCVPGQT-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 79.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.34
LogP ≤ 5	4.39
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 2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole?

The IUPAC name of 2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole (CID 158077046) is 2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole is Fc1ccc(Cl)c(CN2CCCc3nnc(-c4nnc(C5CCNCC5)o4)cc32)c1Cl.

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

The InChIKey is FMMPHHDFCVPGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN6O/c22-14-3-4-15(24)19(23)13(14)11-30-9-1-2-16-18(30)10-17(27-26-16)21-29-28-20(31-21)12-5-7-25-8-6-12/h3-4,10,12,25H,1-2,5-9,11H2.

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

2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole has a molecular weight of 463.34 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 158077046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).