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

C25H24F9N7O3 — CID 169118159

IUPAC4-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
SMILESCN(/C=N/c1cc(-c2cnc(C(F)(F)F)cn2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F6N4O2.C5H4F3N3O/c1-30(5-3-2-4-6-32-19(22)23)12-29-16-8-14(15(21)7-13(16)11-31)17-9-28-18(10-27-17)20(24,25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-12,19H,2-6H2,1H3;1H,(H3,9,11,12)/b29-12+;
InChIKeyWABNTKVIWBYIMJ-KCFNRNCXSA-N
MW641.50 g/mol
LogP5.49
Rot. Bonds11

About 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

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 (PubChem CID 169118159) has the molecular formula C25H24F9N7O3 and a molecular weight of 641.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID169118159
Molecular FormulaC25H24F9N7O3
Molecular Weight641.50 g/mol
Exact Mass641.18
IUPAC Name4-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
SMILESCN(/C=N/c1cc(-c2cnc(C(F)(F)F)cn2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F6N4O2.C5H4F3N3O/c1-30(5-3-2-4-6-32-19(22)23)12-29-16-8-14(15(21)7-13(16)11-31)17-9-28-18(10-27-17)20(24,25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-12,19H,2-6H2,1H3;1H,(H3,9,11,12)/b29-12+;
InChIKeyWABNTKVIWBYIMJ-KCFNRNCXSA-N
XLogP5.49
TPSA139.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
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

2-(3-methoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one
CID 140054712
4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide
CID 143471387
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;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
CID 169118140
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;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one
CID 169118165
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
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde
CID 169118252
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(/C=N/c1cc(-c2cnc(C(F)(F)F)cn2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WABNTKVIWBYIMJ-KCFNRNCXSA-N. The full InChI is InChI=1S/C20H20F6N4O2.C5H4F3N3O/c1-30(5-3-2-4-6-32-19(22)23)12-29-16-8-14(15(21)7-13(16)11-31)17-9-28-18(10-27-17)20(24,25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-12,19H,2-6H2,1H3;1H,(H3,9,11,12)/b29-12+;.
What are the key properties of 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?
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 has a molecular weight of 641.50 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 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;N-[5-(difluoromethoxy)pentyl]-N'-[4-fluoro-2-formyl-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]-N-methylmethanimidamide is sourced from PubChem (CID 169118159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).