N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide

C25H24F4N6O — CID 134288781

About N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide (PubChem CID 134288781) has the molecular formula C25H24F4N6O and a molecular weight of 500.50 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide
• PubChem CID: 134288781
• Molecular Formula: C25H24F4N6O
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.19
• IUPAC Name: N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide
• SMILES: CN(C)c1ccc(C#Cc2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)cc1
• InChI: InChI=1S/C25H24F4N6O/c1-34(2)20-9-5-17(6-10-20)3-4-18-7-12-23(32-14-18)25(28,29)24(36,15-35(31)16-33-30)21-11-8-19(26)13-22(21)27/h5-14,16,36H,15,30-31H2,1-2H3/b33-16-
• InChIKey: KVWNRCUNFPAFFN-BJUCDSOZSA-N
• XLogP: 2.88
• TPSA: 104.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide?

The IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide (CID 134288781) is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide.

What is the SMILES notation for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide?

The canonical SMILES for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide is CN(C)c1ccc(C#Cc2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)cc1.

What is the InChIKey of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide?

The InChIKey is KVWNRCUNFPAFFN-BJUCDSOZSA-N. The full InChI is InChI=1S/C25H24F4N6O/c1-34(2)20-9-5-17(6-10-20)3-4-18-7-12-23(32-14-18)25(28,29)24(36,15-35(31)16-33-30)21-11-8-19(26)13-22(21)27/h5-14,16,36H,15,30-31H2,1-2H3/b33-16-.

What are the key properties of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide?

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide has a molecular weight of 500.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-(dimethylamino)phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide is sourced from PubChem (CID 134288781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).