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

C25H25F9N8O3 — CID 169118429

IUPACN'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(/C=N/c1cc(-c2cnc(C(F)(F)F)c(N)n2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H21F6N5O2.C5H4F3N3O/c1-31(5-3-2-4-6-33-19(22)23)11-29-15-8-13(14(21)7-12(15)10-32)16-9-28-17(18(27)30-16)20(24,25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-11,19H,2-6H2,1H3,(H2,27,30);1H,(H3,9,11,12)/b29-11+;
InChIKeyVVDLMLQBSZGFTB-FGLHKQGYSA-N
MW656.51 g/mol
LogP5.07
Rot. Bonds11

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

N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118429) has the molecular formula C25H25F9N8O3 and a molecular weight of 656.51 g/mol. Its IUPAC name is N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;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-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118429
Molecular FormulaC25H25F9N8O3
Molecular Weight656.51 g/mol
Exact Mass656.19
IUPAC NameN'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(/C=N/c1cc(-c2cnc(C(F)(F)F)c(N)n2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H21F6N5O2.C5H4F3N3O/c1-31(5-3-2-4-6-33-19(22)23)11-29-15-8-13(14(21)7-12(15)10-32)16-9-28-17(18(27)30-16)20(24,25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-11,19H,2-6H2,1H3,(H2,27,30);1H,(H3,9,11,12)/b29-11+;
InChIKeyVVDLMLQBSZGFTB-FGLHKQGYSA-N
XLogP5.07
TPSA165.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.51
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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
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
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
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one
CID 169118302
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118330
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one
CID 169118341
7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one
CID 169118384
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide
CID 169118478
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one
CID 169118556

Frequently Asked Questions

What is the IUPAC name of N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;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-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118429) is N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;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-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;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-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CN(/C=N/c1cc(-c2cnc(C(F)(F)F)c(N)n2)c(F)cc1C=O)CCCCCOC(F)F.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-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is VVDLMLQBSZGFTB-FGLHKQGYSA-N. The full InChI is InChI=1S/C20H21F6N5O2.C5H4F3N3O/c1-31(5-3-2-4-6-33-19(22)23)11-29-15-8-13(14(21)7-12(15)10-32)16-9-28-17(18(27)30-16)20(24,25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-11,19H,2-6H2,1H3,(H2,27,30);1H,(H3,9,11,12)/b29-11+;.
What are the key properties of N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
N'-[5-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-4-fluoro-2-formylphenyl]-N-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 656.51 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-[5-(difluoromethoxy)pentyl]-N-methylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).