2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one

C21H25F3N8O3 — CID 165392681

IUPAC2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCCc1nc2c(=O)[nH]ncc2n1CCOCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H25F3N8O3/c1-2-16-28-18-15(13-27-29-19(18)34)32(16)8-10-35-9-3-17(33)30-4-6-31(7-5-30)20-25-11-14(12-26-20)21(22,23)24/h11-13H,2-10H2,1H3,(H,29,34)
InChIKeyKLOCVUKGKLYQAC-UHFFFAOYSA-N
MW494.48 g/mol
LogP1.25
Rot. Bonds8

About 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one

2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one (PubChem CID 165392681) has the molecular formula C21H25F3N8O3 and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one
PubChem CID165392681
Molecular FormulaC21H25F3N8O3
Molecular Weight494.48 g/mol
Exact Mass494.20
IUPAC Name2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCCc1nc2c(=O)[nH]ncc2n1CCOCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H25F3N8O3/c1-2-16-28-18-15(13-27-29-19(18)34)32(16)8-10-35-9-3-17(33)30-4-6-31(7-5-30)20-25-11-14(12-26-20)21(22,23)24/h11-13H,2-10H2,1H3,(H,29,34)
InChIKeyKLOCVUKGKLYQAC-UHFFFAOYSA-N
XLogP1.25
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The IUPAC name of 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one (CID 165392681) is 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The canonical SMILES for 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one is CCc1nc2c(=O)[nH]ncc2n1CCOCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The InChIKey is KLOCVUKGKLYQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O3/c1-2-16-28-18-15(13-27-29-19(18)34)32(16)8-10-35-9-3-17(33)30-4-6-31(7-5-30)20-25-11-14(12-26-20)21(22,23)24/h11-13H,2-10H2,1H3,(H,29,34).
What are the key properties of 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one?
2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one has a molecular weight of 494.48 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 165392681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).