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

C22H28F2N6O2 — CID 147590342

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

1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 147590342) has the molecular formula C22H28F2N6O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 147590342
• Molecular Formula: C22H28F2N6O2
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.22
• IUPAC Name: 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: C/N=C/C(=CN)c1cc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)c(F)cc1F
• InChI: InChI=1S/C22H28F2N6O2/c1-13(31)30-5-3-20(28-15-4-6-32-12-15)17(11-30)22(26)29-21-7-16(14(9-25)10-27-2)18(23)8-19(21)24/h7-10,15,28H,3-6,11-12,25H2,1-2H3,(H2,26,29)/b14-9?,27-10+
• InChIKey: AGQOOALEFQSZQP-KMNMAXBBSA-N
• XLogP: 1.84
• TPSA: 118.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 147590342) is 1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=CN)c1cc(/N=C(\N)C2=C(NC3CCOC3)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-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The InChIKey is AGQOOALEFQSZQP-KMNMAXBBSA-N. The full InChI is InChI=1S/C22H28F2N6O2/c1-13(31)30-5-3-20(28-15-4-6-32-12-15)17(11-30)22(26)29-21-7-16(14(9-25)10-27-2)18(23)8-19(21)24/h7-10,15,28H,3-6,11-12,25H2,1-2H3,(H2,26,29)/b14-9?,27-10+.

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

1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 446.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 147590342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).