4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde

C26H27F7N6O3 — CID 169118252

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 169118252) has the molecular formula C26H27F7N6O3 and a molecular weight of 604.53 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde
• PubChem CID: 169118252
• Molecular Formula: C26H27F7N6O3
• Molecular Weight: 604.53 g/mol
• Exact Mass: 604.20
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde
• SMILES: CN(/C=C\c1nc(-c2ccc(C(F)F)cn2)ccc1C=O)CCCCCOC(F)F.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H23F4N3O2.C5H4F3N3O/c1-28(10-3-2-4-12-30-21(24)25)11-9-17-16(14-29)6-8-19(27-17)18-7-5-15(13-26-18)20(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-9,11,13-14,20-21H,2-4,10,12H2,1H3;1H,(H3,9,11,12)/b11-9-
• InChIKey: FOVKRDREHWXPNY-KSIDEHCFSA-N
• XLogP: 5.58
• TPSA: 127.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde?

The IUPAC name of 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) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde is CN(/C=C\c1nc(-c2ccc(C(F)F)cn2)ccc1C=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]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde?

The InChIKey is FOVKRDREHWXPNY-KSIDEHCFSA-N. The full InChI is InChI=1S/C21H23F4N3O2.C5H4F3N3O/c1-28(10-3-2-4-12-30-21(24)25)11-9-17-16(14-29)6-8-19(27-17)18-7-5-15(13-26-18)20(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-9,11,13-14,20-21H,2-4,10,12H2,1H3;1H,(H3,9,11,12)/b11-9-;.

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 604.53 g/mol, XLogP of 5.58, 12 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;2-[(Z)-2-[5-(difluoromethoxy)pentyl-methylamino]ethenyl]-6-[5-(difluoromethyl)-2-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 169118252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).