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

C25H28F7N5O5 — CID 171928229

IUPAC3-[[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
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C(N(C)C)C(F)(F)F)CC3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27F4N5O3.C2HF3O2/c1-13-14(2)20(33)29-28-18(13)12-15-5-6-17(24)16(11-15)21(34)31-7-9-32(10-8-31)22(35)19(30(3)4)23(25,26)27;3-2(4,5)1(6)7/h5-6,11,19H,7-10,12H2,1-4H3,(H,29,33);(H,6,7)
InChIKeyWJHNVFWZPIGYOC-UHFFFAOYSA-N
MW611.52 g/mol
LogP2.53
Rot. Bonds5

About 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

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 (PubChem CID 171928229) has the molecular formula C25H28F7N5O5 and a molecular weight of 611.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID171928229
Molecular FormulaC25H28F7N5O5
Molecular Weight611.52 g/mol
Exact Mass611.20
IUPAC Name3-[[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
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C(N(C)C)C(F)(F)F)CC3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27F4N5O3.C2HF3O2/c1-13-14(2)20(33)29-28-18(13)12-15-5-6-17(24)16(11-15)21(34)31-7-9-32(10-8-31)22(35)19(30(3)4)23(25,26)27;3-2(4,5)1(6)7/h5-6,11,19H,7-10,12H2,1-4H3,(H,29,33);(H,6,7)
InChIKeyWJHNVFWZPIGYOC-UHFFFAOYSA-N
XLogP2.53
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
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
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-[[4-fluoro-3-[3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171923553
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
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-[[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-[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-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
3-[[4-fluoro-3-[3-oxo-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925369
4-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 171929022
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C(N(C)C)C(F)(F)F)CC3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WJHNVFWZPIGYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O3.C2HF3O2/c1-13-14(2)20(33)29-28-18(13)12-15-5-6-17(24)16(11-15)21(34)31-7-9-32(10-8-31)22(35)19(30(3)4)23(25,26)27;3-2(4,5)1(6)7/h5-6,11,19H,7-10,12H2,1-4H3,(H,29,33);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 611.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171928229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).