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

C27H26F9N5O3 — CID 169118140

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
SMILESCN(/C=C\c1cc(-c2ccc(C(F)(F)F)cn2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H22F6N2O2.C5H4F3N3O/c1-30(8-3-2-4-10-32-21(24)25)9-7-15-11-18(19(23)12-16(15)14-31)20-6-5-17(13-29-20)22(26,27)28;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9,11-14,21H,2-4,8,10H2,1H3;1H,(H3,9,11,12)/b9-7-;
InChIKeyQIZKRBJRGREUPU-VILQZVERSA-N
MW639.52 g/mol
LogP6.40
Rot. Bonds11

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde (PubChem CID 169118140) has the molecular formula C27H26F9N5O3 and a molecular weight of 639.52 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
PubChem CID169118140
Molecular FormulaC27H26F9N5O3
Molecular Weight639.52 g/mol
Exact Mass639.19
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
SMILESCN(/C=C\c1cc(-c2ccc(C(F)(F)F)cn2)c(F)cc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H22F6N2O2.C5H4F3N3O/c1-30(8-3-2-4-10-32-21(24)25)9-7-15-11-18(19(23)12-16(15)14-31)20-6-5-17(13-29-20)22(26,27)28;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9,11-14,21H,2-4,8,10H2,1H3;1H,(H3,9,11,12)/b9-7-;
InChIKeyQIZKRBJRGREUPU-VILQZVERSA-N
XLogP6.40
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 56.40
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-6-(6-methyl-3-pyridinyl)-2H-phthalazin-1-one
CID 156151785
4-(aminomethyl)-6-pyridin-2-yl-2H-phthalazin-1-one
CID 156151839
4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one
CID 10266262
N-(1-pyridin-2-ylethylideneamino)-3-(trifluoromethyl)benzamide
CID 54360195
4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447347
1-Hydroxy-4-pyridin-2-yl-phthalazine-6-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 59743149
2-amino-4-(2-(trifluoromethyl)pyridin-4-yl)phthalazin-1(2H)-one
CID 70976071
2-(3,5-difluorophenyl)-N-[1-oxo-4-(pyridin-2-yl)phthalazin-2(1H)-yl]acetamide
CID 70976254
4-[2-(trifluoromethyl)pyridin-4-yl]-2H-phthalazin-1-one
CID 70976266
2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide
CID 87748629
2-[2-methyl-5-(trifluoromethyl)phenyl]-N'-(pyridin-4-ylmethyl)pyridine-3-carbohydrazide
CID 142775571
2-[5-Fluoro-2-(trifluoromethyl)pyridin-4-yl]-4-methylbenzamide
CID 142795798

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
The IUPAC name of 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) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde is CN(/C=C\c1cc(-c2ccc(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;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
The InChIKey is QIZKRBJRGREUPU-VILQZVERSA-N. The full InChI is InChI=1S/C22H22F6N2O2.C5H4F3N3O/c1-30(8-3-2-4-10-32-21(24)25)9-7-15-11-18(19(23)12-16(15)14-31)20-6-5-17(13-29-20)22(26,27)28;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9,11-14,21H,2-4,8,10H2,1H3;1H,(H3,9,11,12)/b9-7-;.
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde has a molecular weight of 639.52 g/mol, XLogP of 6.40, 11 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;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-5-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde is sourced from PubChem (CID 169118140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).