N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide

C22H16F7N3O — CID 137427005

About N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide

N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide (PubChem CID 137427005) has the molecular formula C22H16F7N3O and a molecular weight of 471.38 g/mol. Its IUPAC name is N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
• PubChem CID: 137427005
• Molecular Formula: C22H16F7N3O
• Molecular Weight: 471.38 g/mol
• Exact Mass: 471.12
• IUPAC Name: N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
• SMILES: N/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C(F)(F)c2ccc(F)cc2)cn1
• InChI: InChI=1S/C22H16F7N3O/c23-15-4-1-13(2-5-15)21(26,27)14-3-8-19(32-10-14)22(28,29)20(33,11-31-12-30)17-7-6-16(24)9-18(17)25/h1-10,12,33H,11H2,(H2,30,31)
• InChIKey: XJSSFNBOVBCEES-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 71.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?

The IUPAC name of N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide (CID 137427005) is N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide.

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

The canonical SMILES for N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide is N/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C(F)(F)c2ccc(F)cc2)cn1.

What is the InChIKey of N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?

The InChIKey is XJSSFNBOVBCEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7N3O/c23-15-4-1-13(2-5-15)21(26,27)14-3-8-19(32-10-14)22(28,29)20(33,11-31-12-30)17-7-6-16(24)9-18(17)25/h1-10,12,33H,11H2,(H2,30,31).

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

N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide has a molecular weight of 471.38 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[5-[difluoro-(4-fluorophenyl)methyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide is sourced from PubChem (CID 137427005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).