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

C20H21F6N7O2 — CID 171648188

IUPAC3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F6N7O2/c21-19(22,23)12-9-27-18(28-10-12)32-6-4-31(5-7-32)16(34)11-33-3-1-2-15(33)14-8-13(20(24,25)26)17(35)30-29-14/h8-10,15H,1-7,11H2,(H,30,35)
InChIKeyOEUXYTJHMOMVHK-UHFFFAOYSA-N
MW505.42 g/mol
LogP2.08
Rot. Bonds4

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

3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648188) has the molecular formula C20H21F6N7O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648188
Molecular FormulaC20H21F6N7O2
Molecular Weight505.42 g/mol
Exact Mass505.17
IUPAC Name3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F6N7O2/c21-19(22,23)12-9-27-18(28-10-12)32-6-4-31(5-7-32)16(34)11-33-3-1-2-15(33)14-8-13(20(24,25)26)17(35)30-29-14/h8-10,15H,1-7,11H2,(H,30,35)
InChIKeyOEUXYTJHMOMVHK-UHFFFAOYSA-N
XLogP2.08
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648188) is 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is OEUXYTJHMOMVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N7O2/c21-19(22,23)12-9-27-18(28-10-12)32-6-4-31(5-7-32)16(34)11-33-3-1-2-15(33)14-8-13(20(24,25)26)17(35)30-29-14/h8-10,15H,1-7,11H2,(H,30,35).
What are the key properties of 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 505.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).