5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile

C28H28F4N6O2 — CID 70918866

About 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile

5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile (PubChem CID 70918866) has the molecular formula C28H28F4N6O2 and a molecular weight of 556.56 g/mol. Its IUPAC name is 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile
• PubChem CID: 70918866
• Molecular Formula: C28H28F4N6O2
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.22
• IUPAC Name: 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile
• SMILES: CCCC1OC(c2cnc(N3CCN(c4nnc(-c5ccc(F)c(C#N)c5)c(C)c4C)CC3)cc2C(F)(F)F)O1
• InChI: InChI=1S/C28H28F4N6O2/c1-4-5-24-39-27(40-24)20-15-34-23(13-21(20)28(30,31)32)37-8-10-38(11-9-37)26-17(3)16(2)25(35-36-26)18-6-7-22(29)19(12-18)14-33/h6-7,12-13,15,24,27H,4-5,8-11H2,1-3H3
• InChIKey: JBTZNOFLPBFVKB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 87.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile (CID 70918866) is 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile is CCCC1OC(c2cnc(N3CCN(c4nnc(-c5ccc(F)c(C#N)c5)c(C)c4C)CC3)cc2C(F)(F)F)O1.

What is the InChIKey of 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile?

The InChIKey is JBTZNOFLPBFVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O2/c1-4-5-24-39-27(40-24)20-15-34-23(13-21(20)28(30,31)32)37-8-10-38(11-9-37)26-17(3)16(2)25(35-36-26)18-6-7-22(29)19(12-18)14-33/h6-7,12-13,15,24,27H,4-5,8-11H2,1-3H3.

What are the key properties of 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile?

5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile has a molecular weight of 556.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 70918866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).