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

C20H16F4N4O — CID 137427024

IUPACN'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide
SMILESN/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccncc2)cn1
InChIInChI=1S/C20H16F4N4O/c21-15-2-3-16(17(22)9-15)19(29,11-27-12-25)20(23,24)18-4-1-14(10-28-18)13-5-7-26-8-6-13/h1-10,12,29H,11H2,(H2,25,27)
InChIKeyIHIAXVNWDQSZFJ-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.39
Rot. Bonds6

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

N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide (PubChem CID 137427024) has the molecular formula C20H16F4N4O and a molecular weight of 404.37 g/mol. Its IUPAC name is N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide.

Molecular Properties

Compound NameN'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide
PubChem CID137427024
Molecular FormulaC20H16F4N4O
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC NameN'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide
SMILESN/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccncc2)cn1
InChIInChI=1S/C20H16F4N4O/c21-15-2-3-16(17(22)9-15)19(29,11-27-12-25)20(23,24)18-4-1-14(10-28-18)13-5-7-26-8-6-13/h1-10,12,29H,11H2,(H2,25,27)
InChIKeyIHIAXVNWDQSZFJ-UHFFFAOYSA-N
XLogP3.39
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide?
The IUPAC name of N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide (CID 137427024) is N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide.
What is the SMILES notation for N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide?
The canonical SMILES for N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide is N/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccncc2)cn1.
What is the InChIKey of N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide?
The InChIKey is IHIAXVNWDQSZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O/c21-15-2-3-16(17(22)9-15)19(29,11-27-12-25)20(23,24)18-4-1-14(10-28-18)13-5-7-26-8-6-13/h1-10,12,29H,11H2,(H2,25,27).
What are the key properties of N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide?
N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide has a molecular weight of 404.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-pyridin-4-yl-2-pyridinyl)propyl]methanimidamide is sourced from PubChem (CID 137427024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).