N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide

C24H21F7N4O2 — CID 162564749

IUPACN'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide
SMILESCNN/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H21F7N4O2/c1-32-35-14-33-12-22(36,19-8-5-17(25)10-20(19)26)24(30,31)21-9-4-16(11-34-21)15-2-6-18(7-3-15)37-13-23(27,28)29/h2-11,14,32,36H,12-13H2,1H3,(H,33,35)
InChIKeyOUCUKHFTSIIYKM-UHFFFAOYSA-N
MW530.44 g/mol
LogP4.70
Rot. Bonds10

About N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide

N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide (PubChem CID 162564749) has the molecular formula C24H21F7N4O2 and a molecular weight of 530.44 g/mol. Its IUPAC name is N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide.

Molecular Properties

Compound NameN'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide
PubChem CID162564749
Molecular FormulaC24H21F7N4O2
Molecular Weight530.44 g/mol
Exact Mass530.16
IUPAC NameN'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide
SMILESCNN/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H21F7N4O2/c1-32-35-14-33-12-22(36,19-8-5-17(25)10-20(19)26)24(30,31)21-9-4-16(11-34-21)15-2-6-18(7-3-15)37-13-23(27,28)29/h2-11,14,32,36H,12-13H2,1H3,(H,33,35)
InChIKeyOUCUKHFTSIIYKM-UHFFFAOYSA-N
XLogP4.70
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide?
The IUPAC name of N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide (CID 162564749) is N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide.
What is the SMILES notation for N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide?
The canonical SMILES for N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide is CNN/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.
What is the InChIKey of N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide?
The InChIKey is OUCUKHFTSIIYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7N4O2/c1-32-35-14-33-12-22(36,19-8-5-17(25)10-20(19)26)24(30,31)21-9-4-16(11-34-21)15-2-6-18(7-3-15)37-13-23(27,28)29/h2-11,14,32,36H,12-13H2,1H3,(H,33,35).
What are the key properties of N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide?
N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide has a molecular weight of 530.44 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]-N-(methylamino)methanimidamide is sourced from PubChem (CID 162564749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).