N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane

C25H25F4N5O — CID 144758396

IUPACN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane
SMILESCC.N/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C23H19F4N5O.C2H6/c24-18-9-10-19(20(25)12-18)22(33,14-32(29)15-31-28)23(26,27)21-11-8-17(13-30-21)7-6-16-4-2-1-3-5-16;1-2/h1-5,8-13,15,33H,14,28-29H2;1-2H3/b31-15-;
InChIKeyVHMZCTQCDZWIDA-YXJRXBLDSA-N
MW487.50 g/mol
LogP3.84
Rot. Bonds6

About N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane (PubChem CID 144758396) has the molecular formula C25H25F4N5O and a molecular weight of 487.50 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane.

Molecular Properties

Compound NameN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane
PubChem CID144758396
Molecular FormulaC25H25F4N5O
Molecular Weight487.50 g/mol
Exact Mass487.20
IUPAC NameN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane
SMILESCC.N/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C23H19F4N5O.C2H6/c24-18-9-10-19(20(25)12-18)22(33,14-32(29)15-31-28)23(26,27)21-11-8-17(13-30-21)7-6-16-4-2-1-3-5-16;1-2/h1-5,8-13,15,33H,14,28-29H2;1-2H3/b31-15-;
InChIKeyVHMZCTQCDZWIDA-YXJRXBLDSA-N
XLogP3.84
TPSA100.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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
N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
CID 134288810
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3-[5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]methanimidamide
CID 134288898
N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide
CID 144927477
N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
CID 137426978
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide
CID 135293331
N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)furan-2-yl]ethynyl]-2-pyridinyl]propyl]-N-hydrazinylidenemethanimidamide
CID 134288867
(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-methyl-2-pyridinyl)propan-2-ol
CID 118397061
2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71622627
1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 86567944
N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide
CID 135293369
4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol
CID 71621943

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-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane?
The IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane (CID 144758396) is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane.
What is the SMILES notation for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane?
The canonical SMILES for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane is CC.N/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane?
The InChIKey is VHMZCTQCDZWIDA-YXJRXBLDSA-N. The full InChI is InChI=1S/C23H19F4N5O.C2H6/c24-18-9-10-19(20(25)12-18)22(33,14-32(29)15-31-28)23(26,27)21-11-8-17(13-30-21)7-6-16-4-2-1-3-5-16;1-2/h1-5,8-13,15,33H,14,28-29H2;1-2H3/b31-15-;.
What are the key properties of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane?
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane has a molecular weight of 487.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane is sourced from PubChem (CID 144758396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).