4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde

C25H26F6N6O2 — CID 169119393

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
SMILESCCCCCN(C)/C=C\c1cc(-c2ncc(C(F)F)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H22F3N3O.C5H4F3N3O/c1-3-4-5-7-26(2)8-6-14-9-17(18(21)10-15(14)13-27)20-24-11-16(12-25-20)19(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-13,19H,3-5,7H2,1-2H3;1H,(H3,9,11,12)/b8-6-;
InChIKeyJLQDOOBLTPVUKJ-PHZXCRFESA-N
MW556.51 g/mol
LogP5.50
Rot. Bonds9

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde (PubChem CID 169119393) has the molecular formula C25H26F6N6O2 and a molecular weight of 556.51 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
PubChem CID169119393
Molecular FormulaC25H26F6N6O2
Molecular Weight556.51 g/mol
Exact Mass556.20
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
SMILESCCCCCN(C)/C=C\c1cc(-c2ncc(C(F)F)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H22F3N3O.C5H4F3N3O/c1-3-4-5-7-26(2)8-6-14-9-17(18(21)10-15(14)13-27)20-24-11-16(12-25-20)19(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-13,19H,3-5,7H2,1-2H3;1H,(H3,9,11,12)/b8-6-;
InChIKeyJLQDOOBLTPVUKJ-PHZXCRFESA-N
XLogP5.50
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde (CID 169119393) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde is CCCCCN(C)/C=C\c1cc(-c2ncc(C(F)F)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
The InChIKey is JLQDOOBLTPVUKJ-PHZXCRFESA-N. The full InChI is InChI=1S/C20H22F3N3O.C5H4F3N3O/c1-3-4-5-7-26(2)8-6-14-9-17(18(21)10-15(14)13-27)20-24-11-16(12-25-20)19(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-13,19H,3-5,7H2,1-2H3;1H,(H3,9,11,12)/b8-6-;.
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde has a molecular weight of 556.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-[5-(difluoromethyl)pyrimidin-2-yl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde is sourced from PubChem (CID 169119393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).