N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide

C21H20F4N6O — CID 137426956

IUPACN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide
SMILESCc1ccc(-c2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)cn1
InChIInChI=1S/C21H20F4N6O/c1-13-2-3-14(9-28-13)15-4-7-19(29-10-15)21(24,25)20(32,11-31(27)12-30-26)17-6-5-16(22)8-18(17)23/h2-10,12,32H,11,26-27H2,1H3/b30-12-
InChIKeyAKJODHZOPIGHJH-FTCYSYDXSA-N
MW448.42 g/mol
LogP2.79
Rot. Bonds7

About N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide (PubChem CID 137426956) has the molecular formula C21H20F4N6O and a molecular weight of 448.42 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide
PubChem CID137426956
Molecular FormulaC21H20F4N6O
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC NameN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide
SMILESCc1ccc(-c2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)cn1
InChIInChI=1S/C21H20F4N6O/c1-13-2-3-14(9-28-13)15-4-7-19(29-10-15)21(24,25)20(32,11-31(27)12-30-26)17-6-5-16(22)8-18(17)23/h2-10,12,32H,11,26-27H2,1H3/b30-12-
InChIKeyAKJODHZOPIGHJH-FTCYSYDXSA-N
XLogP2.79
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide (CID 137426956) is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide is Cc1ccc(-c2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)cn1.
What is the InChIKey of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide?
The InChIKey is AKJODHZOPIGHJH-FTCYSYDXSA-N. The full InChI is InChI=1S/C21H20F4N6O/c1-13-2-3-14(9-28-13)15-4-7-19(29-10-15)21(24,25)20(32,11-31(27)12-30-26)17-6-5-16(22)8-18(17)23/h2-10,12,32H,11,26-27H2,1H3/b30-12-.
What are the key properties of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide?
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide has a molecular weight of 448.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(6-methyl-3-pyridinyl)-2-pyridinyl]propyl]methanimidamide is sourced from PubChem (CID 137426956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).