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

C22H26F3N7O3 — CID 174354271

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

3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 174354271) has the molecular formula C22H26F3N7O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 174354271
• Molecular Formula: C22H26F3N7O3
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.20
• IUPAC Name: 3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• SMILES: Cc1cn(CCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C(C)C2)c2cn[nH]c(=O)c12
• InChI: InChI=1S/C22H26F3N7O3/c1-14-12-30(17-11-28-29-20(34)19(14)17)6-8-35-7-3-18(33)31-4-5-32(15(2)13-31)21-26-9-16(10-27-21)22(23,24)25/h9-12,15H,3-8,13H2,1-2H3,(H,29,34)
• InChIKey: NFWYSAZOEQKVFQ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	1.99
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 3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 174354271) is 3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

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

The canonical SMILES for 3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is Cc1cn(CCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C(C)C2)c2cn[nH]c(=O)c12.

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

The InChIKey is NFWYSAZOEQKVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O3/c1-14-12-30(17-11-28-29-20(34)19(14)17)6-8-35-7-3-18(33)31-4-5-32(15(2)13-31)21-26-9-16(10-27-21)22(23,24)25/h9-12,15H,3-8,13H2,1-2H3,(H,29,34).

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

3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 493.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 174354271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).