4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C26H27F7N6O3 — CID 169118647

IUPAC4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(/C=C\c1cc(-c2ccc(F)c(N)n2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H23F4N3O2.C5H4F3N3O/c1-28(8-3-2-4-10-30-21(24)25)9-7-14-11-16(18(23)12-15(14)13-29)19-6-5-17(22)20(26)27-19;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9,11-13,21H,2-4,8,10H2,1H3,(H2,26,27);1H,(H3,9,11,12)/b9-7-;
InChIKeyFEIRHTYQNPAZPI-VILQZVERSA-N
MW604.53 g/mol
LogP5.10
Rot. Bonds11

About 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118647) has the molecular formula C26H27F7N6O3 and a molecular weight of 604.53 g/mol. Its IUPAC name is 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118647
Molecular FormulaC26H27F7N6O3
Molecular Weight604.53 g/mol
Exact Mass604.20
IUPAC Name4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(/C=C\c1cc(-c2ccc(F)c(N)n2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H23F4N3O2.C5H4F3N3O/c1-28(8-3-2-4-10-30-21(24)25)9-7-14-11-16(18(23)12-15(14)13-29)19-6-5-17(22)20(26)27-19;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9,11-13,21H,2-4,8,10H2,1H3,(H2,26,27);1H,(H3,9,11,12)/b9-7-;
InChIKeyFEIRHTYQNPAZPI-VILQZVERSA-N
XLogP5.10
TPSA140.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 55.10
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'}

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Related Compounds

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
6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118132
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
CID 169118134
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
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
CID 169118149
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one
CID 169118153
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;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
CID 169118177
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one
CID 169118206
6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 169118219
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
4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118300

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118647) is 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CN(/C=C\c1cc(-c2ccc(F)c(N)n2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is FEIRHTYQNPAZPI-VILQZVERSA-N. The full InChI is InChI=1S/C21H23F4N3O2.C5H4F3N3O/c1-28(8-3-2-4-10-30-21(24)25)9-7-14-11-16(18(23)12-15(14)13-29)19-6-5-17(22)20(26)27-19;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9,11-13,21H,2-4,8,10H2,1H3,(H2,26,27);1H,(H3,9,11,12)/b9-7-;.
What are the key properties of 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 604.53 g/mol, XLogP of 5.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-fluoro-2-pyridinyl)-2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluorobenzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).