1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

C22H23F6N7O3 — CID 165393175

About 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 165393175) has the molecular formula C22H23F6N7O3 and a molecular weight of 547.46 g/mol. Its IUPAC name is 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 165393175
• Molecular Formula: C22H23F6N7O3
• Molecular Weight: 547.46 g/mol
• Exact Mass: 547.18
• IUPAC Name: 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
• SMILES: CC1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)CCOCCn1cc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C22H23F6N7O3/c1-13-11-34(20-29-8-14(9-30-20)21(23,24)25)3-4-35(13)17(36)2-6-38-7-5-33-12-15(22(26,27)28)18-16(33)10-31-32-19(18)37/h8-10,12-13H,2-7,11H2,1H3,(H,32,37)
• InChIKey: WBNNRISBWZTHNX-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 165393175) is 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is CC1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)CCOCCn1cc(C(F)(F)F)c2c(=O)[nH]ncc21.

What is the InChIKey of 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is WBNNRISBWZTHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N7O3/c1-13-11-34(20-29-8-14(9-30-20)21(23,24)25)3-4-35(13)17(36)2-6-38-7-5-33-12-15(22(26,27)28)18-16(33)10-31-32-19(18)37/h8-10,12-13H,2-7,11H2,1H3,(H,32,37).

What are the key properties of 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 547.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 165393175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).