[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium

C25H37F2N4O2+ — CID 90990593

About [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium

[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium (PubChem CID 90990593) has the molecular formula C25H37F2N4O2+ and a molecular weight of 463.59 g/mol. Its IUPAC name is [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium.

Molecular Properties

• Compound Name: [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium
• PubChem CID: 90990593
• Molecular Formula: C25H37F2N4O2+
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.29
• IUPAC Name: [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium
• SMILES: CCC(C(=O)NC(CC(C)C)C(N)=O)/[N+](C)=C(/C1=C(C)CCN(C)C1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C25H36F2N4O2/c1-7-22(25(33)29-21(24(28)32)12-15(2)3)31(6)23(17-8-9-19(26)20(27)13-17)18-14-30(5)11-10-16(18)4/h8-9,13,15,21-22H,7,10-12,14H2,1-6H3,(H2-,28,29,32,33)/p+1/b31-23+
• InChIKey: FEIBIJOEXYVVHB-UQRQXUALSA-O
• XLogP: 2.84
• TPSA: 78.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium?

The IUPAC name of [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium (CID 90990593) is [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium.

What is the SMILES notation for [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium?

The canonical SMILES for [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium is CCC(C(=O)NC(CC(C)C)C(N)=O)/[N+](C)=C(/C1=C(C)CCN(C)C1)c1ccc(F)c(F)c1.

What is the InChIKey of [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium?

The InChIKey is FEIBIJOEXYVVHB-UQRQXUALSA-O. The full InChI is InChI=1S/C25H36F2N4O2/c1-7-22(25(33)29-21(24(28)32)12-15(2)3)31(6)23(17-8-9-19(26)20(27)13-17)18-14-30(5)11-10-16(18)4/h8-9,13,15,21-22H,7,10-12,14H2,1-6H3,(H2-,28,29,32,33)/p+1/b31-23+.

What are the key properties of [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium?

[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium has a molecular weight of 463.59 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium is sourced from PubChem (CID 90990593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).