1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C19H24F2N6O — CID 147404085

About 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 147404085) has the molecular formula C19H24F2N6O and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 147404085
• Molecular Formula: C19H24F2N6O
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.20
• IUPAC Name: 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: C/N=C/C(=CN)c1cc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c(F)cc1F
• InChI: InChI=1S/C19H24F2N6O/c1-11(28)27-5-4-17(25-3)14(10-27)19(23)26-18-6-13(12(8-22)9-24-2)15(20)7-16(18)21/h6-9,25H,4-5,10,22H2,1-3H3,(H2,23,26)/b12-8?,24-9+
• InChIKey: CJIBPLOUEBPFHE-MFQMAPSFSA-N
• XLogP: 1.68
• TPSA: 109.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The IUPAC name of 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 147404085) is 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

What is the SMILES notation for 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The canonical SMILES for 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=CN)c1cc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c(F)cc1F.

What is the InChIKey of 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The InChIKey is CJIBPLOUEBPFHE-MFQMAPSFSA-N. The full InChI is InChI=1S/C19H24F2N6O/c1-11(28)27-5-4-17(25-3)14(10-27)19(23)26-18-6-13(12(8-22)9-24-2)15(20)7-16(18)21/h6-9,25H,4-5,10,22H2,1-3H3,(H2,23,26)/b12-8?,24-9+.

What are the key properties of 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 390.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 147404085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).