N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide

C16H17F4N5O — CID 144927477

IUPACN,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide
SMILESCc1ccc(C(F)(F)[C@@](O)(CN(N)/C=N\N)c2ccc(F)cc2F)nc1
InChIInChI=1S/C16H17F4N5O/c1-10-2-5-14(23-7-10)16(19,20)15(26,8-25(22)9-24-21)12-4-3-11(17)6-13(12)18/h2-7,9,26H,8,21-22H2,1H3/b24-9-/t15-/m1/s1
InChIKeyIWWZNGFQZVQICH-URUFLHFYSA-N
MW371.34 g/mol
LogP1.73
Rot. Bonds6

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

N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide (PubChem CID 144927477) has the molecular formula C16H17F4N5O and a molecular weight of 371.34 g/mol. Its IUPAC name is N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide
PubChem CID144927477
Molecular FormulaC16H17F4N5O
Molecular Weight371.34 g/mol
Exact Mass371.14
IUPAC NameN,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide
SMILESCc1ccc(C(F)(F)[C@@](O)(CN(N)/C=N\N)c2ccc(F)cc2F)nc1
InChIInChI=1S/C16H17F4N5O/c1-10-2-5-14(23-7-10)16(19,20)15(26,8-25(22)9-24-21)12-4-3-11(17)6-13(12)18/h2-7,9,26H,8,21-22H2,1H3/b24-9-/t15-/m1/s1
InChIKeyIWWZNGFQZVQICH-URUFLHFYSA-N
XLogP1.73
TPSA100.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 51.73
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'}

Analyze N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-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

Related Compounds

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-2-hydroxy-3-[5-(2-phenylethynyl)-2-pyridinyl]propyl]methanimidamide;ethane
CID 144758396
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-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxypropyl]methanimidamide
CID 135293331
(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-methyl-2-pyridinyl)propan-2-ol
CID 118397061
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-[3,3-difluoro-2-[4-fluoro-2-(fluoromethyl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide
CID 135245877
(2R)-3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;(2S)-3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
CID 162192469
(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
CID 126705297
(2R)-3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol
CID 118395266
3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-iodo-2-pyridinyl)propan-2-ol
CID 118397062

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide (CID 144927477) is N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide is Cc1ccc(C(F)(F)[C@@](O)(CN(N)/C=N\N)c2ccc(F)cc2F)nc1.
What is the InChIKey of N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide?
The InChIKey is IWWZNGFQZVQICH-URUFLHFYSA-N. The full InChI is InChI=1S/C16H17F4N5O/c1-10-2-5-14(23-7-10)16(19,20)15(26,8-25(22)9-24-21)12-4-3-11(17)6-13(12)18/h2-7,9,26H,8,21-22H2,1H3/b24-9-/t15-/m1/s1.
What are the key properties of N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide?
N,N'-diamino-N-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide has a molecular weight of 371.34 g/mol, XLogP of 1.73, 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-[(2S)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-(5-methyl-2-pyridinyl)propyl]methanimidamide is sourced from PubChem (CID 144927477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).