8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one

C21H22F3N7O2 — CID 168994558

IUPAC8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(CCCCc1n[nH]c(=O)c2cccnc12)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22F3N7O2/c22-21(23,24)14-12-26-20(27-13-14)31-10-8-30(9-11-31)17(32)6-2-1-5-16-18-15(4-3-7-25-18)19(33)29-28-16/h3-4,7,12-13H,1-2,5-6,8-11H2,(H,29,33)
InChIKeyJEJJLXUTWCWLSA-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.19
Rot. Bonds6

About 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one

8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 168994558) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one
PubChem CID168994558
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(CCCCc1n[nH]c(=O)c2cccnc12)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22F3N7O2/c22-21(23,24)14-12-26-20(27-13-14)31-10-8-30(9-11-31)17(32)6-2-1-5-16-18-15(4-3-7-25-18)19(33)29-28-16/h3-4,7,12-13H,1-2,5-6,8-11H2,(H,29,33)
InChIKeyJEJJLXUTWCWLSA-UHFFFAOYSA-N
XLogP2.19
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132954
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
4-[(3-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132953
2-(2-aminopyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585147
2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585149
2-(2-aminopyrimidin-4-yl)-1-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585248
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-pyrrolidine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760567
6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CID 54760756
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-azetidine-1-carbonyl)-pyridin-3-yl]-amide
CID 70116466
8-[[4-fluoro-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25117637
8-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25122977
3-amino-N-[4-(2-amino-6-methylpyrimidin-4-yl)-3-pyridinyl]-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 68162802

Frequently Asked Questions

What is the IUPAC name of 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one (CID 168994558) is 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one is O=C(CCCCc1n[nH]c(=O)c2cccnc12)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is JEJJLXUTWCWLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c22-21(23,24)14-12-26-20(27-13-14)31-10-8-30(9-11-31)17(32)6-2-1-5-16-18-15(4-3-7-25-18)19(33)29-28-16/h3-4,7,12-13H,1-2,5-6,8-11H2,(H,29,33).
What are the key properties of 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one?
8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 461.45 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-6H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 168994558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).