N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C24H25F7N8O2 — CID 169118144

IUPACN'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCN(C)/C=N/c1cc(-c2cnc(C(F)(F)F)c(N)n2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H21F4N5O.C5H4F3N3O/c1-3-4-5-6-28(2)11-26-15-8-13(14(20)7-12(15)10-29)16-9-25-17(18(24)27-16)19(21,22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-11H,3-6H2,1-2H3,(H2,24,27);1H,(H3,9,11,12)/b26-11+;
InChIKeyMXXOEHUUBRTEAQ-GRLWOBSZSA-N
MW590.50 g/mol
LogP4.85
Rot. Bonds8

About N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118144) has the molecular formula C24H25F7N8O2 and a molecular weight of 590.50 g/mol. Its IUPAC name is N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound NameN'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118144
Molecular FormulaC24H25F7N8O2
Molecular Weight590.50 g/mol
Exact Mass590.20
IUPAC NameN'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCN(C)/C=N/c1cc(-c2cnc(C(F)(F)F)c(N)n2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H21F4N5O.C5H4F3N3O/c1-3-4-5-6-28(2)11-26-15-8-13(14(20)7-12(15)10-29)16-9-25-17(18(24)27-16)19(21,22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-11H,3-6H2,1-2H3,(H2,24,27);1H,(H3,9,11,12)/b26-11+;
InChIKeyMXXOEHUUBRTEAQ-GRLWOBSZSA-N
XLogP4.85
TPSA156.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.50
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-amino-6-(2-(3-fluorophenylcarbonyl)hydrazinecarbonyl)pyrazin-2-yl)-N,N-dimethylbenzamide
CID 59472366
2-[[2-[(1,3-Dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide
CID 90758130
6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide
CID 90953996
2-[[2-[(1,3-Dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide
CID 91148054
N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide
CID 163218920
7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118117
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;N-[5-(difluoromethoxy)pentyl]-N'-[4-fluoro-2-formyl-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]-N-methylmethanimidamide
CID 169118159
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one
CID 169118165
6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118169
7-(4-amino-5-methylpyrimidin-2-yl)-6-fluoro-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
CID 169118246
6-fluoro-7-(5-fluoro-2-pyridinyl)-3-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
CID 169118249
6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
CID 169118291

Frequently Asked Questions

What is the IUPAC name of N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118144) is N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCN(C)/C=N/c1cc(-c2cnc(C(F)(F)F)c(N)n2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is MXXOEHUUBRTEAQ-GRLWOBSZSA-N. The full InChI is InChI=1S/C19H21F4N5O.C5H4F3N3O/c1-3-4-5-6-28(2)11-26-15-8-13(14(20)7-12(15)10-29)16-9-25-17(18(24)27-16)19(21,22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-11H,3-6H2,1-2H3,(H2,24,27);1H,(H3,9,11,12)/b26-11+;.
What are the key properties of N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 590.50 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).