4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide

C28H31F6N7O3 — CID 169118478

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide
SMILESCN(/C=C\c1cc(/C(N)=N/c2ccccn2)c(F)cc1C=O)CCCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H27F3N4O2.C5H4F3N3O/c1-30(11-6-2-3-7-13-32-23(25)26)12-9-17-14-19(20(24)15-18(17)16-31)22(27)29-21-8-4-5-10-28-21;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-5,8-10,12,14-16,23H,2-3,6-7,11,13H2,1H3,(H2,27,28,29);1H,(H3,9,11,12)/b12-9-;
InChIKeyYXSWLMLWERCGCV-MWMYENNMSA-N
MW627.59 g/mol
LogP5.14
Rot. Bonds13

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide (PubChem CID 169118478) has the molecular formula C28H31F6N7O3 and a molecular weight of 627.59 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide
PubChem CID169118478
Molecular FormulaC28H31F6N7O3
Molecular Weight627.59 g/mol
Exact Mass627.24
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide
SMILESCN(/C=C\c1cc(/C(N)=N/c2ccccn2)c(F)cc1C=O)CCCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H27F3N4O2.C5H4F3N3O/c1-30(11-6-2-3-7-13-32-23(25)26)12-9-17-14-19(20(24)15-18(17)16-31)22(27)29-21-8-4-5-10-28-21;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-5,8-10,12,14-16,23H,2-3,6-7,11,13H2,1H3,(H2,27,28,29);1H,(H3,9,11,12)/b12-9-;
InChIKeyYXSWLMLWERCGCV-MWMYENNMSA-N
XLogP5.14
TPSA152.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 55.14
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

9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one
CID 123970567
4-[[3-(5,6-diamino-3-pyridinyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 132261488
[5-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 134547264
3-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-N'-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]benzohydrazide
CID 137353383
3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane
CID 143484695
[3-amino-4-[amino-(3-fluoro-2-pyridinyl)amino]-2-methyl-2H-pyridin-1-yl]-[3-(1,1-difluoroethyl)-2-methylphenyl]methanone
CID 144720535
N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide
CID 146323804
5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
CID 146323848
3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde
CID 162363939
3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde
CID 165377865
N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide
CID 167302250
4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide
CID 167302839

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide?
The IUPAC name of 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) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide is CN(/C=C\c1cc(/C(N)=N/c2ccccn2)c(F)cc1C=O)CCCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide?
The InChIKey is YXSWLMLWERCGCV-MWMYENNMSA-N. The full InChI is InChI=1S/C23H27F3N4O2.C5H4F3N3O/c1-30(11-6-2-3-7-13-32-23(25)26)12-9-17-14-19(20(24)15-18(17)16-31)22(27)29-21-8-4-5-10-28-21;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-5,8-10,12,14-16,23H,2-3,6-7,11,13H2,1H3,(H2,27,28,29);1H,(H3,9,11,12)/b12-9-;.
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide has a molecular weight of 627.59 g/mol, XLogP of 5.14, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;5-[(Z)-2-[6-(difluoromethoxy)hexyl-methylamino]ethenyl]-2-fluoro-4-formyl-N'-pyridin-2-ylbenzenecarboximidamide is sourced from PubChem (CID 169118478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).