3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C21H24F4N4O4 — CID 171930249

IUPAC3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(=O)[nH]nc1Cc1ccc(F)c(C(=O)N2CCCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O2.C2HF3O2/c1-2-14-12-18(25)23-22-17(14)11-13-4-5-16(20)15(10-13)19(26)24-8-3-6-21-7-9-24;3-2(4,5)1(6)7/h4-5,10,12,21H,2-3,6-9,11H2,1H3,(H,23,25);(H,6,7)
InChIKeyCZGBJCMVTSMCBV-UHFFFAOYSA-N
MW472.44 g/mol
LogP2.13
Rot. Bonds4

About 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171930249) has the molecular formula C21H24F4N4O4 and a molecular weight of 472.44 g/mol. Its IUPAC name is 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
PubChem CID171930249
Molecular FormulaC21H24F4N4O4
Molecular Weight472.44 g/mol
Exact Mass472.17
IUPAC Name3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(=O)[nH]nc1Cc1ccc(F)c(C(=O)N2CCCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O2.C2HF3O2/c1-2-14-12-18(25)23-22-17(14)11-13-4-5-16(20)15(10-13)19(26)24-8-3-6-21-7-9-24;3-2(4,5)1(6)7/h4-5,10,12,21H,2-3,6-9,11H2,1H3,(H,23,25);(H,6,7)
InChIKeyCZGBJCMVTSMCBV-UHFFFAOYSA-N
XLogP2.13
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
[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-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 87477708
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-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
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-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119418441
methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 162068226
3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171928230

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 171930249) is 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1cc(=O)[nH]nc1Cc1ccc(F)c(C(=O)N2CCCNCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is CZGBJCMVTSMCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2.C2HF3O2/c1-2-14-12-18(25)23-22-17(14)11-13-4-5-16(20)15(10-13)19(26)24-8-3-6-21-7-9-24;3-2(4,5)1(6)7/h4-5,10,12,21H,2-3,6-9,11H2,1H3,(H,23,25);(H,6,7).
What are the key properties of 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 472.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).