2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide

C18H17F6N7O3 — CID 167442829

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide
SMILESO=C(Cc1cc(C(F)(F)F)c(=O)[nH]n1)NCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F6N7O3/c19-17(20,21)10-7-26-16(27-8-10)31-3-1-30(2-4-31)14(33)9-25-13(32)6-11-5-12(18(22,23)24)15(34)29-28-11/h5,7-8H,1-4,6,9H2,(H,25,32)(H,29,34)
InChIKeyHYLUEJCLUBYEIX-UHFFFAOYSA-N
MW493.37 g/mol
LogP0.61
Rot. Bonds5

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

2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide (PubChem CID 167442829) has the molecular formula C18H17F6N7O3 and a molecular weight of 493.37 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide
PubChem CID167442829
Molecular FormulaC18H17F6N7O3
Molecular Weight493.37 g/mol
Exact Mass493.13
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide
SMILESO=C(Cc1cc(C(F)(F)F)c(=O)[nH]n1)NCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F6N7O3/c19-17(20,21)10-7-26-16(27-8-10)31-3-1-30(2-4-31)14(33)9-25-13(32)6-11-5-12(18(22,23)24)15(34)29-28-11/h5,7-8H,1-4,6,9H2,(H,25,32)(H,29,34)
InChIKeyHYLUEJCLUBYEIX-UHFFFAOYSA-N
XLogP0.61
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide (CID 167442829) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide is O=C(Cc1cc(C(F)(F)F)c(=O)[nH]n1)NCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide?
The InChIKey is HYLUEJCLUBYEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N7O3/c19-17(20,21)10-7-26-16(27-8-10)31-3-1-30(2-4-31)14(33)9-25-13(32)6-11-5-12(18(22,23)24)15(34)29-28-11/h5,7-8H,1-4,6,9H2,(H,25,32)(H,29,34).
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 493.37 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167442829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).