3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H24F3N7O2 — CID 171648222

IUPAC3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1cnc(N2CCN(C(=O)CN3CCCC3c3cc(C(F)(F)F)c(=O)[nH]n3)CC2)nc1
InChIInChI=1S/C20H24F3N7O2/c1-13-10-24-19(25-11-13)29-7-5-28(6-8-29)17(31)12-30-4-2-3-16(30)15-9-14(20(21,22)23)18(32)27-26-15/h9-11,16H,2-8,12H2,1H3,(H,27,32)
InChIKeyTURXKNHHTSPWGP-UHFFFAOYSA-N
MW451.45 g/mol
LogP1.37
Rot. Bonds4

About 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648222) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648222
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1cnc(N2CCN(C(=O)CN3CCCC3c3cc(C(F)(F)F)c(=O)[nH]n3)CC2)nc1
InChIInChI=1S/C20H24F3N7O2/c1-13-10-24-19(25-11-13)29-7-5-28(6-8-29)17(31)12-30-4-2-3-16(30)15-9-14(20(21,22)23)18(32)27-26-15/h9-11,16H,2-8,12H2,1H3,(H,27,32)
InChIKeyTURXKNHHTSPWGP-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 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648222) is 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1cnc(N2CCN(C(=O)CN3CCCC3c3cc(C(F)(F)F)c(=O)[nH]n3)CC2)nc1.
What is the InChIKey of 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is TURXKNHHTSPWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-13-10-24-19(25-11-13)29-7-5-28(6-8-29)17(31)12-30-4-2-3-16(30)15-9-14(20(21,22)23)18(32)27-26-15/h9-11,16H,2-8,12H2,1H3,(H,27,32).
What are the key properties of 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-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 3-[1-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).