N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide

C22H19F4N5OS — CID 134288871

About N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide (PubChem CID 134288871) has the molecular formula C22H19F4N5OS and a molecular weight of 477.49 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide
• PubChem CID: 134288871
• Molecular Formula: C22H19F4N5OS
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.12
• IUPAC Name: N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide
• SMILES: Cc1ccc(C#Cc2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)s1
• InChI: InChI=1S/C22H19F4N5OS/c1-14-2-6-17(33-14)7-3-15-4-9-20(29-11-15)22(25,26)21(32,12-31(28)13-30-27)18-8-5-16(23)10-19(18)24/h2,4-6,8-11,13,32H,12,27-28H2,1H3/b30-13-
• InChIKey: UBWGFWQDKFZPAJ-YNFMAFFXSA-N
• XLogP: 3.19
• TPSA: 100.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	3.19
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)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide?

The IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide (CID 134288871) is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide.

What is the SMILES notation for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide?

The canonical SMILES for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide is Cc1ccc(C#Cc2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)s1.

What is the InChIKey of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide?

The InChIKey is UBWGFWQDKFZPAJ-YNFMAFFXSA-N. The full InChI is InChI=1S/C22H19F4N5OS/c1-14-2-6-17(33-14)7-3-15-4-9-20(29-11-15)22(25,26)21(32,12-31(28)13-30-27)18-8-5-16(23)10-19(18)24/h2,4-6,8-11,13,32H,12,27-28H2,1H3/b30-13-.

What are the key properties of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide?

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide has a molecular weight of 477.49 g/mol, XLogP of 3.19, 6 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)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide is sourced from PubChem (CID 134288871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).