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

C22H24F4N4O4 — CID 90727857

IUPAC[4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate
SMILESCCc1c(C)c(Cc2ccc(F)c(C(=O)N3CCCN(OC(=O)C(F)(F)F)CC3)c2)n[nH]c1=O
InChIInChI=1S/C22H24F4N4O4/c1-3-15-13(2)18(27-28-19(15)31)12-14-5-6-17(23)16(11-14)20(32)29-7-4-8-30(10-9-29)34-21(33)22(24,25)26/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,28,31)
InChIKeyHPICUKSVVSOYTM-UHFFFAOYSA-N
MW484.45 g/mol
LogP2.54
Rot. Bonds5

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

[4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 90727857) has the molecular formula C22H24F4N4O4 and a molecular weight of 484.45 g/mol. Its IUPAC name is [4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate
PubChem CID90727857
Molecular FormulaC22H24F4N4O4
Molecular Weight484.45 g/mol
Exact Mass484.17
IUPAC Name[4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate
SMILESCCc1c(C)c(Cc2ccc(F)c(C(=O)N3CCCN(OC(=O)C(F)(F)F)CC3)c2)n[nH]c1=O
InChIInChI=1S/C22H24F4N4O4/c1-3-15-13(2)18(27-28-19(15)31)12-14-5-6-17(23)16(11-14)20(32)29-7-4-8-30(10-9-29)34-21(33)22(24,25)26/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,28,31)
InChIKeyHPICUKSVVSOYTM-UHFFFAOYSA-N
XLogP2.54
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[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
3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171930250
[(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-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
3-[[3-[4-[2-(dimethylamino)-3,3,3-trifluoropropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171928229
3-[[3-[4-(1-aminocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973864
[1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate
CID 87595410
3-[[4-fluoro-3-[4-[1-(methylamino)cyclopentanecarbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46230328
3-[[3-[4-[(2S)-2-ethylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68975736
1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid
CID 171925173
4-[[4-fluoro-3-[4-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69319466

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [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) is [4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate is CCc1c(C)c(Cc2ccc(F)c(C(=O)N3CCCN(OC(=O)C(F)(F)F)CC3)c2)n[nH]c1=O.
What is the InChIKey of [4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HPICUKSVVSOYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O4/c1-3-15-13(2)18(27-28-19(15)31)12-14-5-6-17(23)16(11-14)20(32)29-7-4-8-30(10-9-29)34-21(33)22(24,25)26/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,28,31).
What are the key properties of [4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate?
[4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 484.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90727857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).