5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one

C23H30F3N7O2 — CID 171648164

IUPAC5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one
SMILESCCc1cc(C2CCCN(CCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2)n[nH]c1=O
InChIInChI=1S/C23H30F3N7O2/c1-2-16-12-19(29-30-21(16)35)17-4-3-6-31(15-17)7-5-20(34)32-8-10-33(11-9-32)22-27-13-18(14-28-22)23(24,25)26/h12-14,17H,2-11,15H2,1H3,(H,30,35)
InChIKeyJIQGKBHQXQJGGB-UHFFFAOYSA-N
MW493.53 g/mol
LogP2.06
Rot. Bonds6

About 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one

5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one (PubChem CID 171648164) has the molecular formula C23H30F3N7O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one
PubChem CID171648164
Molecular FormulaC23H30F3N7O2
Molecular Weight493.53 g/mol
Exact Mass493.24
IUPAC Name5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one
SMILESCCc1cc(C2CCCN(CCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2)n[nH]c1=O
InChIInChI=1S/C23H30F3N7O2/c1-2-16-12-19(29-30-21(16)35)17-4-3-6-31(15-17)7-5-20(34)32-8-10-33(11-9-32)22-27-13-18(14-28-22)23(24,25)26/h12-14,17H,2-11,15H2,1H3,(H,30,35)
InChIKeyJIQGKBHQXQJGGB-UHFFFAOYSA-N
XLogP2.06
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one (CID 171648164) is 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one is CCc1cc(C2CCCN(CCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2)n[nH]c1=O.
What is the InChIKey of 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one?
The InChIKey is JIQGKBHQXQJGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N7O2/c1-2-16-12-19(29-30-21(16)35)17-4-3-6-31(15-17)7-5-20(34)32-8-10-33(11-9-32)22-27-13-18(14-28-22)23(24,25)26/h12-14,17H,2-11,15H2,1H3,(H,30,35).
What are the key properties of 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one?
5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one has a molecular weight of 493.53 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171648164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).