4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline

C32H41F3N6O3 — CID 145360012

About 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline

4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline (PubChem CID 145360012) has the molecular formula C32H41F3N6O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline
• PubChem CID: 145360012
• Molecular Formula: C32H41F3N6O3
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.32
• IUPAC Name: 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline
• SMILES: CNc1cc(-c2ccc(N3CC(C)OC(C)C3)nc2)c(F)cc1N1CC(C)N(C)C(C)C1.O=Cc1c[nH]c(=O)cc1C(F)F
• InChI: InChI=1S/C25H36FN5O.C7H5F2NO2/c1-16-12-30(13-17(2)29(16)6)24-10-22(26)21(9-23(24)27-5)20-7-8-25(28-11-20)31-14-18(3)32-19(4)15-31;8-7(9)5-1-6(12)10-2-4(5)3-11/h7-11,16-19,27H,12-15H2,1-6H3;1-3,7H,(H,10,12)
• InChIKey: CGEYHENYVWOCMP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline?

The IUPAC name of 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline (CID 145360012) is 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline.

What is the SMILES notation for 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline?

The canonical SMILES for 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline is CNc1cc(-c2ccc(N3CC(C)OC(C)C3)nc2)c(F)cc1N1CC(C)N(C)C(C)C1.O=Cc1c[nH]c(=O)cc1C(F)F.

What is the InChIKey of 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline?

The InChIKey is CGEYHENYVWOCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O.C7H5F2NO2/c1-16-12-30(13-17(2)29(16)6)24-10-22(26)21(9-23(24)27-5)20-7-8-25(28-11-20)31-14-18(3)32-19(4)15-31;8-7(9)5-1-6(12)10-2-4(5)3-11/h7-11,16-19,27H,12-15H2,1-6H3;1-3,7H,(H,10,12).

What are the key properties of 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline?

4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline has a molecular weight of 614.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline is sourced from PubChem (CID 145360012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).