4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one

C26H24F3N7O2 — CID 134268419

IUPAC4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESNc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3C(F)(F)F)CC2)nc1N
InChIInChI=1S/C26H24F3N7O2/c27-26(28,29)19-6-5-15(14-21-16-3-1-2-4-17(16)24(37)34-33-21)13-18(19)25(38)36-11-9-35(10-12-36)22-8-7-20(30)23(31)32-22/h1-8,13H,9-12,14,30H2,(H2,31,32)(H,34,37)
InChIKeyXGACWHXKGSKUHY-UHFFFAOYSA-N
MW523.52 g/mol
LogP3.05
Rot. Bonds4

About 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 134268419) has the molecular formula C26H24F3N7O2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID134268419
Molecular FormulaC26H24F3N7O2
Molecular Weight523.52 g/mol
Exact Mass523.19
IUPAC Name4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESNc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3C(F)(F)F)CC2)nc1N
InChIInChI=1S/C26H24F3N7O2/c27-26(28,29)19-6-5-15(14-21-16-3-1-2-4-17(16)24(37)34-33-21)13-18(19)25(38)36-11-9-35(10-12-36)22-8-7-20(30)23(31)32-22/h1-8,13H,9-12,14,30H2,(H2,31,32)(H,34,37)
InChIKeyXGACWHXKGSKUHY-UHFFFAOYSA-N
XLogP3.05
TPSA134.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-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

2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile
CID 92045137
4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132954
4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
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
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586
2-[4-[2,3-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 145951891
4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 164622316
2-Phenyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 3353614
N-[6-(dimethylamino)-3-pyridinyl]-4-phenyl-3-(piperidin-1-ylmethyl)benzamide
CID 57927125
6-Cyclopropyl-8-fluoro-2-[3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 86342683
Chmfl-abl-039
CID 138377598

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (CID 134268419) is 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one is Nc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3C(F)(F)F)CC2)nc1N.
What is the InChIKey of 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is XGACWHXKGSKUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O2/c27-26(28,29)19-6-5-15(14-21-16-3-1-2-4-17(16)24(37)34-33-21)13-18(19)25(38)36-11-9-35(10-12-36)22-8-7-20(30)23(31)32-22/h1-8,13H,9-12,14,30H2,(H2,31,32)(H,34,37).
What are the key properties of 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 523.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 134268419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).