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

C15H14BrF4N5O — CID 137426978

IUPACN,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
SMILESN/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C15H14BrF4N5O/c16-9-1-4-13(23-6-9)15(19,20)14(26,7-25(22)8-24-21)11-3-2-10(17)5-12(11)18/h1-6,8,26H,7,21-22H2/b24-8-
InChIKeyIIXOWRXCFMKPGX-GYRAYZOKSA-N
MW436.21 g/mol
LogP2.18
Rot. Bonds6

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

N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide (PubChem CID 137426978) has the molecular formula C15H14BrF4N5O and a molecular weight of 436.21 g/mol. Its IUPAC name is N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
PubChem CID137426978
Molecular FormulaC15H14BrF4N5O
Molecular Weight436.21 g/mol
Exact Mass435.03
IUPAC NameN,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
SMILESN/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C15H14BrF4N5O/c16-9-1-4-13(23-6-9)15(19,20)14(26,7-25(22)8-24-21)11-3-2-10(17)5-12(11)18/h1-6,8,26H,7,21-22H2/b24-8-
InChIKeyIIXOWRXCFMKPGX-GYRAYZOKSA-N
XLogP2.18
TPSA100.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 52.18
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'}

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Related Compounds

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-[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-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol
CID 118395266
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
(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
(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol
CID 126716684
[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-[(iminohydrazinylidene)methyl]azanium
CID 147944349
(2R)-3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)propan-2-ol;methane;hydrofluoride
CID 158635211
3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine
CID 158245659

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide (CID 137426978) is N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide is N/N=C\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.
What is the InChIKey of N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
The InChIKey is IIXOWRXCFMKPGX-GYRAYZOKSA-N. The full InChI is InChI=1S/C15H14BrF4N5O/c16-9-1-4-13(23-6-9)15(19,20)14(26,7-25(22)8-24-21)11-3-2-10(17)5-12(11)18/h1-6,8,26H,7,21-22H2/b24-8-.
What are the key properties of N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
N,N'-diamino-N-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide has a molecular weight of 436.21 g/mol, XLogP of 2.18, 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-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide is sourced from PubChem (CID 137426978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).