5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one

C21H27F3N8O3 — CID 174354076

IUPAC5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one
SMILES[H]/N=C(\C)c1c(NCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C(C)C2)cn[nH]c1=O
InChIInChI=1S/C21H27F3N8O3/c1-13-12-31(5-6-32(13)20-27-9-15(10-28-20)21(22,23)24)17(33)3-7-35-8-4-26-16-11-29-30-19(34)18(16)14(2)25/h9-11,13,25H,3-8,12H2,1-2H3,(H2,26,30,34)/b25-14+
InChIKeyQGJMHIWYIDQFSQ-AFUMVMLFSA-N
MW496.49 g/mol
LogP1.52
Rot. Bonds9

About 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one

5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one (PubChem CID 174354076) has the molecular formula C21H27F3N8O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one
PubChem CID174354076
Molecular FormulaC21H27F3N8O3
Molecular Weight496.49 g/mol
Exact Mass496.22
IUPAC Name5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one
SMILES[H]/N=C(\C)c1c(NCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C(C)C2)cn[nH]c1=O
InChIInChI=1S/C21H27F3N8O3/c1-13-12-31(5-6-32(13)20-27-9-15(10-28-20)21(22,23)24)17(33)3-7-35-8-4-26-16-11-29-30-19(34)18(16)14(2)25/h9-11,13,25H,3-8,12H2,1-2H3,(H2,26,30,34)/b25-14+
InChIKeyQGJMHIWYIDQFSQ-AFUMVMLFSA-N
XLogP1.52
TPSA140.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 165392960
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
1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
CID 165392551
methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358292
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
4-[1-[3-oxo-3-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167242855
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane
CID 153358203
N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 174218090
CID 174157246
CID 174157246
5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 159916171
4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219210
CID 174028457
CID 174028457

Frequently Asked Questions

What is the IUPAC name of 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one (CID 174354076) is 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one is [H]/N=C(\C)c1c(NCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C(C)C2)cn[nH]c1=O.
What is the InChIKey of 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one?
The InChIKey is QGJMHIWYIDQFSQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H27F3N8O3/c1-13-12-31(5-6-32(13)20-27-9-15(10-28-20)21(22,23)24)17(33)3-7-35-8-4-26-16-11-29-30-19(34)18(16)14(2)25/h9-11,13,25H,3-8,12H2,1-2H3,(H2,26,30,34)/b25-14+.
What are the key properties of 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one?
5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one has a molecular weight of 496.49 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 174354076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).