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

C27H23F4N5O5 — CID 171929022

IUPAC4-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(c4ccc(C#N)cc4)C(=O)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22FN5O3.C2HF3O2/c1-15-16(2)24(33)29-28-22(15)12-18-5-8-21(26)20(11-18)25(34)30-9-10-31(23(32)14-30)19-6-3-17(13-27)4-7-19;3-2(4,5)1(6)7/h3-8,11H,9-10,12,14H2,1-2H3,(H,29,33);(H,6,7)
InChIKeyFTDPDCYXHKSLRX-UHFFFAOYSA-N
MW573.50 g/mol
LogP3.11
Rot. Bonds4

About 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

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 (PubChem CID 171929022) has the molecular formula C27H23F4N5O5 and a molecular weight of 573.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID171929022
Molecular FormulaC27H23F4N5O5
Molecular Weight573.50 g/mol
Exact Mass573.16
IUPAC Name4-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(c4ccc(C#N)cc4)C(=O)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22FN5O3.C2HF3O2/c1-15-16(2)24(33)29-28-22(15)12-18-5-8-21(26)20(11-18)25(34)30-9-10-31(23(32)14-30)19-6-3-17(13-27)4-7-19;3-2(4,5)1(6)7/h3-8,11H,9-10,12,14H2,1-2H3,(H,29,33);(H,6,7)
InChIKeyFTDPDCYXHKSLRX-UHFFFAOYSA-N
XLogP3.11
TPSA147.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(4-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68502453
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
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
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-[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-[[4-fluoro-3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87477455
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
2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetic acid
CID 68506174
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
3-[[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68504975

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(c4ccc(C#N)cc4)C(=O)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FTDPDCYXHKSLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3.C2HF3O2/c1-15-16(2)24(33)29-28-22(15)12-18-5-8-21(26)20(11-18)25(34)30-9-10-31(23(32)14-30)19-6-3-17(13-27)4-7-19;3-2(4,5)1(6)7/h3-8,11H,9-10,12,14H2,1-2H3,(H,29,33);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 573.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171929022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).