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

C23H29F3N6O2 — CID 147538763

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

1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 147538763) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 147538763
• Molecular Formula: C23H29F3N6O2
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.23
• IUPAC Name: 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: C/N=C/C(=CN)c1cc(F)c(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)cc1C(F)F
• InChI: InChI=1S/C23H29F3N6O2/c1-13(33)32-5-3-20(30-15-4-6-34-12-15)18(11-32)23(28)31-21-8-17(22(25)26)16(7-19(21)24)14(9-27)10-29-2/h7-10,15,22,30H,3-6,11-12,27H2,1-2H3,(H2,28,31)/b14-9?,29-10+
• InChIKey: CFYONDCIDCOIRU-HLODJLJOSA-N
• XLogP: 2.64
• TPSA: 118.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	2.64
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'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The IUPAC name of 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 147538763) is 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

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

The canonical SMILES for 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=CN)c1cc(F)c(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)cc1C(F)F.

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

The InChIKey is CFYONDCIDCOIRU-HLODJLJOSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-13(33)32-5-3-20(30-15-4-6-34-12-15)18(11-32)23(28)31-21-8-17(22(25)26)16(7-19(21)24)14(9-27)10-29-2/h7-10,15,22,30H,3-6,11-12,27H2,1-2H3,(H2,28,31)/b14-9?,29-10+.

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

1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 478.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 147538763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).