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

C20H21F6N7O2 — CID 171648323

IUPAC5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C20H21F6N7O2/c21-19(22,23)12-9-27-18(28-10-12)32-6-4-31(5-7-32)11-16(34)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)
InChIKeyYZIVYBHIIQLNIU-UHFFFAOYSA-N
MW505.42 g/mol
LogP2.08
Rot. Bonds4

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

5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (PubChem CID 171648323) has the molecular formula C20H21F6N7O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
PubChem CID171648323
Molecular FormulaC20H21F6N7O2
Molecular Weight505.42 g/mol
Exact Mass505.17
IUPAC Name5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C20H21F6N7O2/c21-19(22,23)12-9-27-18(28-10-12)32-6-4-31(5-7-32)11-16(34)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)
InChIKeyYZIVYBHIIQLNIU-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 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-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 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (CID 171648323) is 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one is O=C(CN1CCN(c2ncc(C(F)(F)F)cn2)CC1)N1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1.
What is the InChIKey of 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
The InChIKey is YZIVYBHIIQLNIU-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)11-16(34)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 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one?
5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-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 5-(trifluoromethyl)-3-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetyl]pyrrolidin-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171648323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).