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

C20H24F3N7O2 — CID 171648306

IUPAC5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
SMILESCc1cc(C2CCCN2CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)n[nH]c1=O
InChIInChI=1S/C20H24F3N7O2/c1-13-9-15(26-27-18(13)32)16-3-2-4-30(16)12-17(31)28-5-7-29(8-6-28)19-24-10-14(11-25-19)20(21,22)23/h9-11,16H,2-8,12H2,1H3,(H,27,32)
InChIKeySJBFQAVOZATRFC-UHFFFAOYSA-N
MW451.45 g/mol
LogP1.37
Rot. Bonds4

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

5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (PubChem CID 171648306) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
PubChem CID171648306
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
SMILESCc1cc(C2CCCN2CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)n[nH]c1=O
InChIInChI=1S/C20H24F3N7O2/c1-13-9-15(26-27-18(13)32)16-3-2-4-30(16)12-17(31)28-5-7-29(8-6-28)19-24-10-14(11-25-19)20(21,22)23/h9-11,16H,2-8,12H2,1H3,(H,27,32)
InChIKeySJBFQAVOZATRFC-UHFFFAOYSA-N
XLogP1.37
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (CID 171648306) is 5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one is Cc1cc(C2CCCN2CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)n[nH]c1=O.
What is the InChIKey of 5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
The InChIKey is SJBFQAVOZATRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-13-9-15(26-27-18(13)32)16-3-2-4-30(16)12-17(31)28-5-7-29(8-6-28)19-24-10-14(11-25-19)20(21,22)23/h9-11,16H,2-8,12H2,1H3,(H,27,32).
What are the key properties of 5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one has a molecular weight of 451.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171648306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).