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

C22H28F2N6O — CID 154508706

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

1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 154508706) has the molecular formula C22H28F2N6O and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 154508706
• Molecular Formula: C22H28F2N6O
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.23
• IUPAC Name: 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: C/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(NCC3CC3(F)F)CCN(C(C)=O)C2)cc1
• InChI: InChI=1S/C22H28F2N6O/c1-14(31)30-8-7-20(28-12-17-9-22(17,23)24)19(13-30)21(26)29-18-5-3-15(4-6-18)16(10-25)11-27-2/h3-6,10-11,17,28H,7-9,12-13,25H2,1-2H3,(H2,26,29)/b16-10?,27-11+
• InChIKey: UKJIKUQLGSLRAW-SUNCLODQSA-N
• XLogP: 2.43
• TPSA: 109.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	2.43
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'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?

The IUPAC name of 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 154508706) is 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-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)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?

The canonical SMILES for 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(NCC3CC3(F)F)CCN(C(C)=O)C2)cc1.

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

The InChIKey is UKJIKUQLGSLRAW-SUNCLODQSA-N. The full InChI is InChI=1S/C22H28F2N6O/c1-14(31)30-8-7-20(28-12-17-9-22(17,23)24)19(13-30)21(26)29-18-5-3-15(4-6-18)16(10-25)11-27-2/h3-6,10-11,17,28H,7-9,12-13,25H2,1-2H3,(H2,26,29)/b16-10?,27-11+.

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

1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 430.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 154508706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).