[7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate

C25H21F4N6O4S+ — CID 68974884

IUPAC[7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CC[n+]4c(-c5cccs5)nn(OC(=O)C(F)(F)F)c4C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C25H20F4N6O4S/c1-13-14(2)22(36)31-30-18(13)11-15-5-6-17(26)16(10-15)23(37)33-7-8-34-20(12-33)35(39-24(38)25(27,28)29)32-21(34)19-4-3-9-40-19/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1
InChIKeyMZHXJWBWXXLEDN-UHFFFAOYSA-O
MW577.54 g/mol
LogP2.50
Rot. Bonds5

About [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate

[7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68974884) has the molecular formula C25H21F4N6O4S+ and a molecular weight of 577.54 g/mol. Its IUPAC name is [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID68974884
Molecular FormulaC25H21F4N6O4S+
Molecular Weight577.54 g/mol
Exact Mass577.13
IUPAC Name[7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CC[n+]4c(-c5cccs5)nn(OC(=O)C(F)(F)F)c4C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C25H20F4N6O4S/c1-13-14(2)22(36)31-30-18(13)11-15-5-6-17(26)16(10-15)23(37)33-7-8-34-20(12-33)35(39-24(38)25(27,28)29)32-21(34)19-4-3-9-40-19/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1
InChIKeyMZHXJWBWXXLEDN-UHFFFAOYSA-O
XLogP2.50
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(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-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87605061
[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-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
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
[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-[[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-[[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-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate
CID 68505632
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

Frequently Asked Questions

What is the IUPAC name of [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate (CID 68974884) is [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate is Cc1c(Cc2ccc(F)c(C(=O)N3CC[n+]4c(-c5cccs5)nn(OC(=O)C(F)(F)F)c4C3)c2)n[nH]c(=O)c1C.
What is the InChIKey of [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is MZHXJWBWXXLEDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20F4N6O4S/c1-13-14(2)22(36)31-30-18(13)11-15-5-6-17(26)16(10-15)23(37)33-7-8-34-20(12-33)35(39-24(38)25(27,28)29)32-21(34)19-4-3-9-40-19/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1.
What are the key properties of [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate?
[7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 577.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68974884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).