[4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate

C26H24F4N4O4 — CID 68838362

IUPAC[4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CCN(OC(=O)C(F)(F)F)CC3c3ccccc3)c2)n[nH]c1=O
InChIInChI=1S/C26H24F4N4O4/c1-2-17-14-19(31-32-23(17)35)12-16-8-9-21(27)20(13-16)24(36)34-11-10-33(38-25(37)26(28,29)30)15-22(34)18-6-4-3-5-7-18/h3-9,13-14,22H,2,10-12,15H2,1H3,(H,32,35)
InChIKeyMTMLJHNGPKETTO-UHFFFAOYSA-N
MW532.49 g/mol
LogP3.58
Rot. Bonds6

About [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate

[4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68838362) has the molecular formula C26H24F4N4O4 and a molecular weight of 532.49 g/mol. Its IUPAC name is [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate
PubChem CID68838362
Molecular FormulaC26H24F4N4O4
Molecular Weight532.49 g/mol
Exact Mass532.17
IUPAC Name[4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CCN(OC(=O)C(F)(F)F)CC3c3ccccc3)c2)n[nH]c1=O
InChIInChI=1S/C26H24F4N4O4/c1-2-17-14-19(31-32-23(17)35)12-16-8-9-21(27)20(13-16)24(36)34-11-10-33(38-25(37)26(28,29)30)15-22(34)18-6-4-3-5-7-18/h3-9,13-14,22H,2,10-12,15H2,1H3,(H,32,35)
InChIKeyMTMLJHNGPKETTO-UHFFFAOYSA-N
XLogP3.58
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate 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

3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate
CID 68864935
5-ethyl-3-[[4-fluoro-3-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 24821110
5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171930490
tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate
CID 90907729
5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171924110
[4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate
CID 90727857
3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171926031
[5-ethyl-3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate
CID 140555198
[3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 68974363
2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid
CID 86646547
[(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate
CID 57452248
3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171930249

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate (CID 68838362) is [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate is CCc1cc(Cc2ccc(F)c(C(=O)N3CCN(OC(=O)C(F)(F)F)CC3c3ccccc3)c2)n[nH]c1=O.
What is the InChIKey of [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is MTMLJHNGPKETTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O4/c1-2-17-14-19(31-32-23(17)35)12-16-8-9-21(27)20(13-16)24(36)34-11-10-33(38-25(37)26(28,29)30)15-22(34)18-6-4-3-5-7-18/h3-9,13-14,22H,2,10-12,15H2,1H3,(H,32,35).
What are the key properties of [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate?
[4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 532.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-phenylpiperazin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68838362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).