2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide

C47H42BrF6N13O6 — CID 158365603

About 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide

2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide (PubChem CID 158365603) has the molecular formula C47H42BrF6N13O6 and a molecular weight of 1078.83 g/mol. Its IUPAC name is 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide.

Molecular Properties

• Compound Name: 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide
• PubChem CID: 158365603
• Molecular Formula: C47H42BrF6N13O6
• Molecular Weight: 1078.83 g/mol
• Exact Mass: 1077.25
• IUPAC Name: 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide
• SMILES: Br.O=c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCCC2)c1.O=c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCNCC2)c1
• InChI: InChI=1S/C24H21F3N6O3.C23H20F3N7O3.BrH/c25-24(26,27)35-18-6-4-17(5-7-18)22-29-23(36-31-22)19-8-9-21(34)33(30-19)15-16-10-11-28-20(14-16)32-12-2-1-3-13-32;24-23(25,26)35-17-3-1-16(2-4-17)21-29-22(36-31-21)18-5-6-20(34)33(30-18)14-15-7-8-28-19(13-15)32-11-9-27-10-12-32;/h4-11,14H,1-3,12-13,15H2;1-8,13,27H,9-12,14H2;1H
• InChIKey: NSYWDTIUJGDOGQ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 210.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.83
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide?

The IUPAC name of 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide (CID 158365603) is 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide.

What is the SMILES notation for 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide?

The canonical SMILES for 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide is Br.O=c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCCC2)c1.O=c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCNCC2)c1.

What is the InChIKey of 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide?

The InChIKey is NSYWDTIUJGDOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3.C23H20F3N7O3.BrH/c25-24(26,27)35-18-6-4-17(5-7-18)22-29-23(36-31-22)19-8-9-21(34)33(30-19)15-16-10-11-28-20(14-16)32-12-2-1-3-13-32;24-23(25,26)35-17-3-1-16(2-4-17)21-29-22(36-31-21)18-5-6-20(34)33(30-18)14-15-7-8-28-19(13-15)32-11-9-27-10-12-32;/h4-11,14H,1-3,12-13,15H2;1-8,13,27H,9-12,14H2;1H.

What are the key properties of 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide?

2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide has a molecular weight of 1078.83 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide is sourced from PubChem (CID 158365603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).