3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C26H30F4N4O6 — CID 68504554

IUPAC3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CC(=O)N(C4CCCOC4)C(C)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29FN4O4.C2HF3O2/c1-14-11-28(12-22(30)29(14)18-5-4-8-33-13-18)24(32)19-9-17(6-7-20(19)25)10-21-15(2)16(3)23(31)27-26-21;3-2(4,5)1(6)7/h6-7,9,14,18H,4-5,8,10-13H2,1-3H3,(H,27,31);(H,6,7)
InChIKeyZMYCFZSIBHQTOU-UHFFFAOYSA-N
MW570.54 g/mol
LogP2.60
Rot. Bonds4

About 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 68504554) has the molecular formula C26H30F4N4O6 and a molecular weight of 570.54 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
PubChem CID68504554
Molecular FormulaC26H30F4N4O6
Molecular Weight570.54 g/mol
Exact Mass570.21
IUPAC Name3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CC(=O)N(C4CCCOC4)C(C)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29FN4O4.C2HF3O2/c1-14-11-28(12-22(30)29(14)18-5-4-8-33-13-18)24(32)19-9-17(6-7-20(19)25)10-21-15(2)16(3)23(31)27-26-21;3-2(4,5)1(6)7/h6-7,9,14,18H,4-5,8,10-13H2,1-3H3,(H,27,31);(H,6,7)
InChIKeyZMYCFZSIBHQTOU-UHFFFAOYSA-N
XLogP2.60
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[3-[(3R)-4-cyclopentyl-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68503978
3-[[3-(4-cycloheptyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925171
3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87474903
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
2-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-4-one
CID 68505114
(9aR)-2-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-4-one
CID 68501544
3-[[3-[4-(2,2-dimethyloxan-4-yl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 68502303
3-[[4-fluoro-3-[4-[(1S,3R)-3-fluorocyclopentyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 173088399
3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925371
3-[[3-[4-(3,4-difluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925157
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 68504554) is 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is Cc1c(Cc2ccc(F)c(C(=O)N3CC(=O)N(C4CCCOC4)C(C)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZMYCFZSIBHQTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4.C2HF3O2/c1-14-11-28(12-22(30)29(14)18-5-4-8-33-13-18)24(32)19-9-17(6-7-20(19)25)10-21-15(2)16(3)23(31)27-26-21;3-2(4,5)1(6)7/h6-7,9,14,18H,4-5,8,10-13H2,1-3H3,(H,27,31);(H,6,7).
What are the key properties of 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 570.54 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68504554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).